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

C13H10F3N3OS — CID 28514655

IUPAC2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H10F3N3OS/c14-13(15,16)20-9-5-3-8(4-6-9)19-12-10(11(17)21)2-1-7-18-12/h1-7H,(H2,17,21)(H,18,19)
InChIKeyFIHSBHKNANLJII-UHFFFAOYSA-N
MW313.30 g/mol
LogP3.36
Rot. Bonds4

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

2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide (PubChem CID 28514655) has the molecular formula C13H10F3N3OS and a molecular weight of 313.30 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide
PubChem CID28514655
Molecular FormulaC13H10F3N3OS
Molecular Weight313.30 g/mol
Exact Mass313.05
IUPAC Name2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H10F3N3OS/c14-13(15,16)20-9-5-3-8(4-6-9)19-12-10(11(17)21)2-1-7-18-12/h1-7H,(H2,17,21)(H,18,19)
InChIKeyFIHSBHKNANLJII-UHFFFAOYSA-N
XLogP3.36
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-propoxyanilino)pyridine-3-carbothioamide
CID 62327992
2-(4-fluoroanilino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632891
N-(4-fluorophenyl)-2-[4-(trifluoromethoxy)anilino]pyridine-3-carboxamide
CID 23632434
N-(2-chlorophenyl)-2-[4-(trifluoromethoxy)anilino]pyridine-3-carboxamide
CID 23632659
5-[4-(trifluoromethoxy)anilino]pyridine-2-carbothioamide
CID 115488112
2-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 12812716
3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 178120441
2-(3-fluoroanilino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632897
3-(2H-tetrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 135372390
2-(3-methoxyanilino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632895
2-[4-(trifluoromethoxy)phenoxy]pyridine-3-carboxamide
CID 69477182
2-(2-bromoanilino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23632906

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide?
The IUPAC name of 2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide (CID 28514655) is 2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide?
The canonical SMILES for 2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide is NC(=S)c1cccnc1Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide?
The InChIKey is FIHSBHKNANLJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3OS/c14-13(15,16)20-9-5-3-8(4-6-9)19-12-10(11(17)21)2-1-7-18-12/h1-7H,(H2,17,21)(H,18,19).
What are the key properties of 2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide?
2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide has a molecular weight of 313.30 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide is sourced from PubChem (CID 28514655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).