Compounds

ALA374548

Name:
Piperidine-1-carbothioic acid (1-pyrazin-2-yl-ethy
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Mol. Formula:
C12H17N5S

M.W.:
263.37

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.56

Polar Surface Area:
53.41

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.50

DETAILS

ALA221062

Name:
Pyrrolidine-1-carbothioic acid (1-pyrazin-2-yl-eth
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Cas Number:
85748-56-7

Mol. Formula:
C11H15N5S

M.W.:
249.34

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
1.17

Polar Surface Area:
53.41

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.48

DETAILS

ALA221061

Name:
4-(1-pyrazin-2-yl ethylene) N',N''-dimethyl thiose
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Mol. Formula:
C9H13N5S

M.W.:
223.31

4 activity values

4 unique targets

Type:
Small molecule

AlogP:
0.64

Polar Surface Area:
53.41

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.45

DETAILS

ALA223250

Name:
4-(1-pyridin-2-yl ethylene) N',N''-dimethyl thiose
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Cas Number:
71555-14-1

Mol. Formula:
C10H14N4S

M.W.:
222.32

85 activity values

72 unique targets

Type:
Small molecule

AlogP:
1.24

Polar Surface Area:
40.52

HBA:
3

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
Y

QED Weighted:
0.46

DETAILS

ALA110469

Name:
4-(6-methyl-pyridazin-3-yl ethylene) thiosemicarba
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Mol. Formula:
C8H11N5S

M.W.:
209.28

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.75

Polar Surface Area:
76.52

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA110468

Name:
4-(6-methyl-pyridazin-3-yl ethylene) N'-methyl thi
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Mol. Formula:
C9H13N5S

M.W.:
223.31

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.01

Polar Surface Area:
62.53

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA330925

Name:
4-(6-methyl-pyridazin-3-yl ethylene) N'-allyl thio
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Mol. Formula:
C11H15N5S

M.W.:
249.34

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.57

Polar Surface Area:
62.53

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.28

DETAILS

ALA113466

Name:
4-(6-methyl-pyridazin-3-yl ethylene) N'-pyridin-2-
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Mol. Formula:
C14H16N6S

M.W.:
300.39

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.98

Polar Surface Area:
75.42

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA323234

Name:
Piperidine-1-carbothioic acid (1-pyrimidin-4-yl-et
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Mol. Formula:
C12H17N5S

M.W.:
263.37

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.97

Polar Surface Area:
53.74

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.38

DETAILS

ALA112791

Name:
Azepane-1-carbothioic acid (1-pyrimidin-4-yl-ethyl
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Mol. Formula:
C13H19N5S

M.W.:
277.40

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
2.36

Polar Surface Area:
53.74

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA113364

Name:
Pyrrolidine-1-carbothioic acid N'-(1-pyridazin-3-y
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Mol. Formula:
C11H17N5S

M.W.:
251.36

61 activity values

61 unique targets

Type:
Small molecule

AlogP:
1.42

Polar Surface Area:
53.41

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
3

Passes Ro3:
N

QED Weighted:
0.37

DETAILS

ALA113024

Name:
4-pyridazin-3-yl methylene N'-methyl thiosemicarba
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Mol. Formula:
C7H9N5S

M.W.:
195.25

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.32

Polar Surface Area:
62.53

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.31

DETAILS

ALA113281

Name:
4-pyridazin-3-yl methylene N'-allyl thiosemicarbaz
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Mol. Formula:
C9H11N5S

M.W.:
221.29

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.46

Polar Surface Area:
62.20

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA113086

Name:
4-(1-pyrazin-2-yl ethylene) N'-methyl thiosemicarb
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Mol. Formula:
C8H11N5S

M.W.:
209.28

7 activity values

6 unique targets

Type:
Small molecule

AlogP:
0.71

Polar Surface Area:
62.53

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA333142

Name:
4-(1-pyrazin-2-yl ethylene)N'-allyl thiosemicarbaz
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Mol. Formula:
C10H13N5S

M.W.:
235.32

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.26

Polar Surface Area:
62.53

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.27

DETAILS

ALA112946

Name:
4-pyridazin-3-yl methylene N',N''-dimethyl thiosem
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Mol. Formula:
C8H11N5S

M.W.:
209.28

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.66

Polar Surface Area:
53.74

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.34

DETAILS

ALA113057

Name:
4-(1-pyridazin-3-yl ethylene) N'-methyl thiosemica
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Mol. Formula:
C8H11N5S

M.W.:
209.28

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
0.71

Polar Surface Area:
62.53

HBA:
4

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.33

DETAILS

ALA113224

Name:
4-(1-pyridazin-3-yl ethylene) N'-pyridin-2-yl meth
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Mol. Formula:
C13H14N6S

M.W.:
286.36

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.67

Polar Surface Area:
75.42

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA325833

Name:
4-(1-pyrazin-2-yl ethylene) N'-pyridin-2-yl thiose
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Mol. Formula:
C13H14N6S

M.W.:
286.36

2 activity values

2 unique targets

Type:
Small molecule

AlogP:
1.67

Polar Surface Area:
75.42

HBA:
5

HBD:
2

#RO5 Violations:
---

#Rotatable Bonds:
4

Passes Ro3:
N

QED Weighted:
0.39

DETAILS

ALA326028

Name:
4-(1-pyridazin-3-yl ethylene) N',N''-dimethyl thio
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Mol. Formula:
C9H13N5S

M.W.:
223.31

61 activity values

61 unique targets

Type:
Small molecule

AlogP:
1.05

Polar Surface Area:
53.74

HBA:
4

HBD:
1

#RO5 Violations:
---

#Rotatable Bonds:
2

Passes Ro3:
N

QED Weighted:
0.35

DETAILS