2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide

C14H11F3N2OS — CID 43046537

IUPAC2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccc[nH]c1=S
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)10-4-1-3-9(7-10)8-19-12(20)11-5-2-6-18-13(11)21/h1-7H,8H2,(H,18,21)(H,19,20)
InChIKeyRCYGOYBPASUEHK-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.69
Rot. Bonds3

About 2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide

2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide (PubChem CID 43046537) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is 2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide
PubChem CID43046537
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC Name2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1ccc[nH]c1=S
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)10-4-1-3-9(7-10)8-19-12(20)11-5-2-6-18-13(11)21/h1-7H,8H2,(H,18,21)(H,19,20)
InChIKeyRCYGOYBPASUEHK-UHFFFAOYSA-N
XLogP3.69
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.69
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-amino-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 16769465
5-amino-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 43337163
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100712114
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
N-[[3-(cyclohexanecarbonylamino)phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 71884647
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-3-carboxamide
CID 17436374
2-(thiophene-2-carbonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39948631
5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 115330327
4-sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 107020234
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 43046574
6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 43397681

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide (CID 43046537) is 2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1ccc[nH]c1=S.
What is the InChIKey of 2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide?
The InChIKey is RCYGOYBPASUEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c15-14(16,17)10-4-1-3-9(7-10)8-19-12(20)11-5-2-6-18-13(11)21/h1-7H,8H2,(H,18,21)(H,19,20).
What are the key properties of 2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide?
2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide has a molecular weight of 312.32 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 43046537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).