3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide

C16H13FN4OS — CID 24538472

IUPAC3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1c[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C16H13FN4OS/c17-12-3-5-13(6-4-12)21-14(10-20-16(21)23)15(22)19-9-11-2-1-7-18-8-11/h1-8,10H,9H2,(H,19,22)(H,20,23)
InChIKeyNEVQOYHYUPJTJU-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.00
Rot. Bonds4

About 3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide

3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 24538472) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID24538472
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESO=C(NCc1cccnc1)c1c[nH]c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C16H13FN4OS/c17-12-3-5-13(6-4-12)21-14(10-20-16(21)23)15(22)19-9-11-2-1-7-18-8-11/h1-8,10H,9H2,(H,19,22)(H,20,23)
InChIKeyNEVQOYHYUPJTJU-UHFFFAOYSA-N
XLogP3.00
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.00
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

3-(4-fluorophenyl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 42758604
2,3,5,6-tetrafluoro-1-N,4-N-bis(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 1204787
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 24548750
6-(4-fluoroanilino)-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109371141
1-(4-fluorophenyl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 40636787
1-methyl-3-N,5-N-bis(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide
CID 29097126
1-(4-fluorophenyl)-6-methoxy-4-oxo-N-(pyridin-3-ylmethyl)pyridazine-3-carboxamide
CID 53157537
4-N-(4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047677
2,4-dioxo-3-phenyl-N-(pyridin-3-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 166322105
4-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 1427973
3-cyano-1-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrrole-2-carboxamide
CID 5135449
3-N-[2-(4-fluorophenyl)ethyl]-5-N-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 109105993

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 24538472) is 3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide is O=C(NCc1cccnc1)c1c[nH]c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is NEVQOYHYUPJTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c17-12-3-5-13(6-4-12)21-14(10-20-16(21)23)15(22)19-9-11-2-1-7-18-8-11/h1-8,10H,9H2,(H,19,22)(H,20,23).
What are the key properties of 3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 24538472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).