ID: ALA3087557

Max Phase: Preclinical

Molecular Formula: C18H20N2OS

Molecular Weight: 312.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1ccc(NC(=S)NC(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C18H20N2OS/c1-2-3-7-14-10-12-16(13-11-14)19-18(22)20-17(21)15-8-5-4-6-9-15/h4-6,8-13H,2-3,7H2,1H3,(H2,19,20,21,22)

Standard InChI Key:  AGYLZLXOQHNGFJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 312.44

Molecular Weight (Monoisotopic): 312.1296

AlogP: 4.16

#Rotatable Bonds: 5

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.22

CX Basic pKa:

CX LogP: 5.46

CX LogD: 5.46

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -1.51

References

1. Rauf MK, Talib A, Badshah A, Zaib S, Shoaib K, Shahid M, Flörke U, Imtiaz-ud-Din, Iqbal J..  (2013)  Solution-phase microwave assisted parallel synthesis of N,N'-disubstituted thioureas derived from benzoic acid: biological evaluation and molecular docking studies.,  70  [PMID:24185379] [10.1016/j.ejmech.2013.10.012]

Source

Source(1):

• Scientific Literature