2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide

C14H10ClF3N2S — CID 43331267

IUPAC2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1Nc1cccc(Cl)c1
InChIInChI=1S/C14H10ClF3N2S/c15-9-2-1-3-10(7-9)20-12-5-4-8(14(16,17)18)6-11(12)13(19)21/h1-7,20H,(H2,19,21)
InChIKeyUQYJFNLUTWKUOI-UHFFFAOYSA-N
MW330.76 g/mol
LogP4.74
Rot. Bonds3

About 2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide

2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43331267) has the molecular formula C14H10ClF3N2S and a molecular weight of 330.76 g/mol. Its IUPAC name is 2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID43331267
Molecular FormulaC14H10ClF3N2S
Molecular Weight330.76 g/mol
Exact Mass330.02
IUPAC Name2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1Nc1cccc(Cl)c1
InChIInChI=1S/C14H10ClF3N2S/c15-9-2-1-3-10(7-9)20-12-5-4-8(14(16,17)18)6-11(12)13(19)21/h1-7,20H,(H2,19,21)
InChIKeyUQYJFNLUTWKUOI-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'}

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Related Compounds

2-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331294
1-N-(3-chlorophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 29067186
4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934419
2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331254
4-chloro-2-[4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63519560
2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63669302
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 112556231
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
CID 62494029
2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 79361318
4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide
CID 63669304
5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 62494355

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide (CID 43331267) is 2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1cc(C(F)(F)F)ccc1Nc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is UQYJFNLUTWKUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2S/c15-9-2-1-3-10(7-9)20-12-5-4-8(14(16,17)18)6-11(12)13(19)21/h1-7,20H,(H2,19,21).
What are the key properties of 2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide?
2-(3-chloroanilino)-5-(trifluoromethyl)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-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43331267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).