1-ethyl-3-(5-methyl-3-(3-(trifluoromethyl)phenyl)thiazol-2(3H)-ylidene)thiourea

ID: ALA2270017

Chembl Id: CHEMBL2270017

PubChem CID: 76308709

Max Phase: Preclinical

Molecular Formula: C14H14F3N3S2

Molecular Weight: 345.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNC(=S)/N=c1/sc(C)cn1-c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C14H14F3N3S2/c1-3-18-12(21)19-13-20(8-9(2)22-13)11-6-4-5-10(7-11)14(15,16)17/h4-8H,3H2,1-2H3,(H,18,21)/b19-13+

Standard InChI Key:  AXHHCQAYMLKDTN-CPNJWEJPSA-N

Alternative Forms

1. Parent:

   

   ALA2270017

   (3E)-1-ethyl-3-[5-methyl-3-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]thiourea

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: 345.42

Molecular Weight (Monoisotopic): 345.0581

AlogP: 3.66

#Rotatable Bonds: 2

Polar Surface Area: 29.32

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.41

CX Basic pKa: 0.39

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: -2.02

References

1. Sanemitsu Y, Kawamura S, Satoh J, Katayama T, Hashimoto S.  (2006)  Synthesis and herbicidal activity of 2-acylimino-3-phenyl-1,3-thiazolines—A new family of bleaching herbicides—,  31  (3): [10.1584/jpestics.31.305]

Source

Source(1):

• Scientific Literature