3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide

C13H10F3N3S — CID 114288045

IUPAC3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H10F3N3S/c14-13(15,16)9-3-1-2-4-10(9)19-11-7-18-6-5-8(11)12(17)20/h1-7,19H,(H2,17,20)
InChIKeyCKRSYASLQFPHFL-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.48
Rot. Bonds3

About 3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide

3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide (PubChem CID 114288045) has the molecular formula C13H10F3N3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide
PubChem CID114288045
Molecular FormulaC13H10F3N3S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H10F3N3S/c14-13(15,16)9-3-1-2-4-10(9)19-11-7-18-6-5-8(11)12(17)20/h1-7,19H,(H2,17,20)
InChIKeyCKRSYASLQFPHFL-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'}

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Related Compounds

3-anilinopyridine-4-carbothioamide
CID 114287995
3-(quinolin-8-ylamino)pyridine-4-carbothioamide
CID 114288039
3-(2-propan-2-ylanilino)pyridine-4-carbothioamide
CID 114288058
3-(pyrimidin-5-ylamino)pyridine-4-carbothioamide
CID 107588810
3-(tert-butylamino)pyridine-4-carbothioamide
CID 114288000
3-fluoro-4-[2-(trifluoromethyl)anilino]benzenecarbothioamide
CID 43657722
3-(2,4-dichloroanilino)pyridine-4-carbothioamide
CID 114288050
3-[[1-(trifluoromethyl)cyclopropyl]amino]pyridine-4-carbothioamide
CID 114159717
3-(2,4-dimethylanilino)pyridine-4-carbothioamide
CID 114288096
3-[4-(difluoromethoxy)anilino]pyridine-4-carbothioamide
CID 114288155
3-(3,5-dimethylanilino)pyridine-4-carbothioamide
CID 113269508
3-(2,2,3,3-tetrafluoropropylamino)pyridine-4-carbothioamide
CID 106292919

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide?
The IUPAC name of 3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide (CID 114288045) is 3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide is NC(=S)c1ccncc1Nc1ccccc1C(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide?
The InChIKey is CKRSYASLQFPHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3S/c14-13(15,16)9-3-1-2-4-10(9)19-11-7-18-6-5-8(11)12(17)20/h1-7,19H,(H2,17,20).
What are the key properties of 3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide?
3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide 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 3-[2-(trifluoromethyl)anilino]pyridine-4-carbothioamide is sourced from PubChem (CID 114288045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).