1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea

C15H13ClF3N3S — CID 2454899

IUPAC1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NNC(=S)NCc2ccccc2)c1
InChIInChI=1S/C15H13ClF3N3S/c16-12-7-6-11(15(17,18)19)8-13(12)21-22-14(23)20-9-10-4-2-1-3-5-10/h1-8,21H,9H2,(H2,20,22,23)
InChIKeyCHFNMTVRCWPZPE-UHFFFAOYSA-N
MW359.80 g/mol
LogP4.35
Rot. Bonds4

About 1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea

1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea (PubChem CID 2454899) has the molecular formula C15H13ClF3N3S and a molecular weight of 359.80 g/mol. Its IUPAC name is 1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea
PubChem CID2454899
Molecular FormulaC15H13ClF3N3S
Molecular Weight359.80 g/mol
Exact Mass359.05
IUPAC Name1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NNC(=S)NCc2ccccc2)c1
InChIInChI=1S/C15H13ClF3N3S/c16-12-7-6-11(15(17,18)19)8-13(12)21-22-14(23)20-9-10-4-2-1-3-5-10/h1-8,21H,9H2,(H2,20,22,23)
InChIKeyCHFNMTVRCWPZPE-UHFFFAOYSA-N
XLogP4.35
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.80
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Chloroanilino)-3-(3-methylphenyl)thiourea
CID 2429573
4-[2-Chloro-5-(trifluoromethyl)phenyl]-3-thiosemicarbazide
CID 737507
1-(2-Chloroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006068
N-(4-chlorobenzyl)-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 878836
N-(4-chlorophenyl)-N'-[3-(trifluoromethyl)phenyl]hydrazine-1,2-dicarbothioamide
CID 3778607
4-(2-Methylprop-2-enyl)-1-[3-(trifluoromethyl)phenyl]thiosemicarbazide
CID 13521471
N-[2-(4-chlorophenyl)ethyl]-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 1287839
1-[2-Chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 2731674
N-(4-chlorobenzyl)-N'-(2,4-difluorophenyl)hydrazine-1,2-dicarbothioamide
CID 2956259
3-(2-chloroanilino)-4-(4-fluorophenyl)-1H-imidazole-2-thione
CID 3654289
1-[(2,4-difluorophenyl)amino]-5-(2,4-dichlorophenyl)-1,3-dihydro-2H-imidazole-2-thione
CID 86725471
1-[(2-Chlorophenyl)methylamino]-1-(4-fluorophenyl)thiourea
CID 175346642

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea?
The IUPAC name of 1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea (CID 2454899) is 1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for 1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for 1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea is FC(F)(F)c1ccc(Cl)c(NNC(=S)NCc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea?
The InChIKey is CHFNMTVRCWPZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3S/c16-12-7-6-11(15(17,18)19)8-13(12)21-22-14(23)20-9-10-4-2-1-3-5-10/h1-8,21H,9H2,(H2,20,22,23).
What are the key properties of 1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea?
1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea has a molecular weight of 359.80 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-chloro-5-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 2454899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).