2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide

C13H10F3N3S — CID 43331254

IUPAC2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1Nc1cccnc1
InChIInChI=1S/C13H10F3N3S/c14-13(15,16)8-3-4-11(10(6-8)12(17)20)19-9-2-1-5-18-7-9/h1-7,19H,(H2,17,20)
InChIKeyYFYSKRQJARXYDN-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.48
Rot. Bonds3

About 2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide

2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43331254) has the molecular formula C13H10F3N3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide
PubChem CID43331254
Molecular FormulaC13H10F3N3S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1cc(C(F)(F)F)ccc1Nc1cccnc1
InChIInChI=1S/C13H10F3N3S/c14-13(15,16)8-3-4-11(10(6-8)12(17)20)19-9-2-1-5-18-7-9/h1-7,19H,(H2,17,20)
InChIKeyYFYSKRQJARXYDN-UHFFFAOYSA-N
XLogP3.48
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(pyridin-3-ylamino)-5-(trifluoromethyl)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-(3-iodoanilino)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331294
2-(3-chloroanilino)-5-(trifluoromethyl)benzenecarbothioamide
CID 43331267
2-[2-chloro-4-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63669302
2-[(2,2,3,3-tetramethylcyclopropyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 79361318
3-anilinopyridine-4-carbothioamide
CID 114287995
5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide
CID 107588817
2-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide
CID 82817488
2-(2,2,3,3-tetrafluoropropylamino)-5-(trifluoromethyl)benzenecarbothioamide
CID 106292938
N-[2-carbamothioyl-4-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 112556231
4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide
CID 63669304
2-anilino-N-quinolin-8-yl-5-(trifluoromethyl)benzamide
CID 134849172
2-(methylamino)-5-(trifluoromethyl)benzamide
CID 71246779

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide (CID 43331254) is 2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1cc(C(F)(F)F)ccc1Nc1cccnc1.
What is the InChIKey of 2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is YFYSKRQJARXYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3S/c14-13(15,16)8-3-4-11(10(6-8)12(17)20)19-9-2-1-5-18-7-9/h1-7,19H,(H2,17,20).
What are the key properties of 2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide?
2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 297.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylamino)-5-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43331254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).