1-Methyl-3-methylthio-4-carbethoxypyrazole-5-aminopropyl isothiocyanate

ID: ALA2253360

Chembl Id: CHEMBL2253360

PubChem CID: 76308319

Max Phase: Preclinical

Molecular Formula: C12H18N4O2S2

Molecular Weight: 314.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(SC)nn(C)c1NCCCN=C=S

Standard InChI:  InChI=1S/C12H18N4O2S2/c1-4-18-12(17)9-10(14-7-5-6-13-8-19)16(2)15-11(9)20-3/h14H,4-7H2,1-3H3

Standard InChI Key:  MAFMQAWMFUEKDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2253360

   Ethyl 5-(3-isothiocyanatopropylamino)-1-methyl-3-methylsulfanylpyrazole-4-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 314.44

Molecular Weight (Monoisotopic): 314.0871

AlogP: 2.22

#Rotatable Bonds: 8

Polar Surface Area: 68.51

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.93

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.26

Np Likeness Score: -0.93

References

1. Wu H, Feng JT, Lin KC, Zhang X..  (2012)  Synthesis and herbicidal activity of substituted pyrazole isothiocyanates.,  17  (10): [PMID:23075815] [10.3390/molecules171012187]

Source

Source(1):

• Scientific Literature