2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide

C14H10ClF3N2S — CID 63669302

IUPAC2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide
SMILESNC(=S)c1ccccc1Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H10ClF3N2S/c15-10-7-8(14(16,17)18)5-6-12(10)20-11-4-2-1-3-9(11)13(19)21/h1-7,20H,(H2,19,21)
InChIKeyCCMRYOLFSQYQQH-UHFFFAOYSA-N
MW330.76 g/mol
LogP4.74
Rot. Bonds3

About 2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide

2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide (PubChem CID 63669302) has the molecular formula C14H10ClF3N2S and a molecular weight of 330.76 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide
PubChem CID63669302
Molecular FormulaC14H10ClF3N2S
Molecular Weight330.76 g/mol
Exact Mass330.02
IUPAC Name2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide
SMILESNC(=S)c1ccccc1Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H10ClF3N2S/c15-10-7-8(14(16,17)18)5-6-12(10)20-11-4-2-1-3-9(11)13(19)21/h1-7,20H,(H2,19,21)
InChIKeyCCMRYOLFSQYQQH-UHFFFAOYSA-N
XLogP4.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.76
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide 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

2-(2-chloroanilino)benzenecarbothioamide
CID 28601867
4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide
CID 63669304
2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331267
5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289
2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 83078436
4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63519560
2-(4-tert-butylanilino)benzenecarbothioamide
CID 28534235
2-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 29053926
4-chloro-1-N-[2-chloro-4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 63667774
2-[4-(trifluoromethyl)anilino]benzamide
CID 71461991
2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331294
N-[2-chloro-4-(trifluoromethyl)phenyl]hydroxylamine
CID 54381375

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide (CID 63669302) is 2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide is NC(=S)c1ccccc1Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide?
The InChIKey is CCMRYOLFSQYQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2S/c15-10-7-8(14(16,17)18)5-6-12(10)20-11-4-2-1-3-9(11)13(19)21/h1-7,20H,(H2,19,21).
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide?
2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide has a molecular weight of 330.76 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide is sourced from PubChem (CID 63669302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).