1,3-Dimethyl-[1,3]diazepane-2-thione

ID: ALA275073

Cas Number: 16597-36-7

PubChem CID: 27948

Max Phase: Preclinical

Molecular Formula: C7H14N2S

Molecular Weight: 158.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCCCN(C)C1=S

Standard InChI:  InChI=1S/C7H14N2S/c1-8-5-3-4-6-9(2)7(8)10/h3-6H2,1-2H3

Standard InChI Key:  FNTZFTBFBDSSGA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.4042   -3.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -3.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1375   -3.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   -2.4667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167   -4.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917   -5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -5.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  2  0
  5  3  1  0
  6  2  1  0
  7  3  1  0
  8  2  1  0
  9  7  1  0
 10  8  1  0
  9 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA275073

   1,3-Diazepin-2-thione, hexahydro-1,3-dimethyl-

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: 158.27

Molecular Weight (Monoisotopic): 158.0878

AlogP: 0.93

#Rotatable Bonds: ┄

Polar Surface Area: 6.48

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.83

CX LogD: 0.83

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.48

Np Likeness Score: -0.91

References

1. Li C, Mella SL, Sartorelli AC..  (1981)  Cyclic urea and thiourea derivatives as inducers of murine erythroleukemia differentiation.,  24  (9): [PMID:6793727] [10.1021/jm00141a015]

Source

Source(1):

• Scientific Literature