6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide

C12H8F3N3S — CID 62813563

IUPAC6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(Nc2cc(F)c(F)c(F)c2)nc1
InChIInChI=1S/C12H8F3N3S/c13-8-3-7(4-9(14)11(8)15)18-10-2-1-6(5-17-10)12(16)19/h1-5H,(H2,16,19)(H,17,18)
InChIKeyKBEQRHQZBUGQFN-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.88
Rot. Bonds3

About 6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide

6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide (PubChem CID 62813563) has the molecular formula C12H8F3N3S and a molecular weight of 283.28 g/mol. Its IUPAC name is 6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide
PubChem CID62813563
Molecular FormulaC12H8F3N3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(Nc2cc(F)c(F)c(F)c2)nc1
InChIInChI=1S/C12H8F3N3S/c13-8-3-7(4-9(14)11(8)15)18-10-2-1-6(5-17-10)12(16)19/h1-5H,(H2,16,19)(H,17,18)
InChIKeyKBEQRHQZBUGQFN-UHFFFAOYSA-N
XLogP2.88
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(5-carbamothioyl-2-pyridinyl)amino]phenyl]acetamide
CID 24705827
6-(5-bromo-4-fluoro-2-methylanilino)pyridine-3-carbothioamide
CID 107592467
6-(3,4,5-trifluoroanilino)pyridine-3-carbonitrile
CID 55119031
6-(5-bromo-2-methylanilino)pyridine-3-carbothioamide
CID 43806035
2-(4-bromo-3-fluoroanilino)pyridine-4-carbothioamide
CID 65437746
6-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbothioamide
CID 43566303
6-(dicyclopropylmethylamino)pyridine-3-carbothioamide
CID 54958533
4-(3,5-dichloroanilino)-3-fluorobenzenecarbothioamide
CID 43657752
N-(3-bromo-4-fluorophenyl)-5-carbamothioylpyridine-2-carboxamide
CID 104779033
6-[(2-methylquinolin-8-yl)amino]pyridine-3-carbothioamide
CID 62953779
3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62812174
6-(4-aminoanilino)pyridine-3-carboxamide
CID 24711286

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide?
The IUPAC name of 6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide (CID 62813563) is 6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide.
What is the SMILES notation for 6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide?
The canonical SMILES for 6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide is NC(=S)c1ccc(Nc2cc(F)c(F)c(F)c2)nc1.
What is the InChIKey of 6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide?
The InChIKey is KBEQRHQZBUGQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3S/c13-8-3-7(4-9(14)11(8)15)18-10-2-1-6(5-17-10)12(16)19/h1-5H,(H2,16,19)(H,17,18).
What are the key properties of 6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide?
6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide has a molecular weight of 283.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,5-trifluoroanilino)pyridine-3-carbothioamide is sourced from PubChem (CID 62813563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).