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

C14H10ClF3N2S — CID 63519560

IUPAC4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H10ClF3N2S/c15-9-3-6-11(13(19)21)12(7-9)20-10-4-1-8(2-5-10)14(16,17)18/h1-7,20H,(H2,19,21)
InChIKeyVVUWHCVTQLFNBU-UHFFFAOYSA-N
MW330.76 g/mol
LogP4.74
Rot. Bonds3

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

4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide (PubChem CID 63519560) has the molecular formula C14H10ClF3N2S and a molecular weight of 330.76 g/mol. Its IUPAC name is 4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide
PubChem CID63519560
Molecular FormulaC14H10ClF3N2S
Molecular Weight330.76 g/mol
Exact Mass330.02
IUPAC Name4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H10ClF3N2S/c15-9-3-6-11(13(19)21)12(7-9)20-10-4-1-8(2-5-10)14(16,17)18/h1-7,20H,(H2,19,21)
InChIKeyVVUWHCVTQLFNBU-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 4-chloro-2-[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

4-chloro-2-(3,4-difluoroanilino)benzenecarbothioamide
CID 63081330
4-chloro-2-(3,4-dichloroanilino)benzenecarbothioamide
CID 55222534
4-chloro-2-N-[4-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 115468541
4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 63513763
2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331267
4-chloro-2-(3-fluoro-5-methylanilino)benzenecarbothioamide
CID 79050119
4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63037884
4-bromo-2-(5-chloro-2-fluoroanilino)benzenecarbothioamide
CID 114902784
4-chloro-2-(2,3,5-trifluoroanilino)benzenecarbothioamide
CID 63093682
2-(4-bromo-3-methylanilino)-4-chlorobenzenecarbothioamide
CID 63519036
2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63669302
4-chloro-2-(4-fluoro-2-methylanilino)benzenecarbothioamide
CID 63518182

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide (CID 63519560) is 4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide?
The InChIKey is VVUWHCVTQLFNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2S/c15-9-3-6-11(13(19)21)12(7-9)20-10-4-1-8(2-5-10)14(16,17)18/h1-7,20H,(H2,19,21).
What are the key properties of 4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide?
4-chloro-2-[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 4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide is sourced from PubChem (CID 63519560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).