4-methyl-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide

C14H12N4O2S — CID 99591286

IUPAC4-methyl-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide
SMILESCc1cc(=O)[nH]cc1C(=O)Nc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C14H12N4O2S/c1-7-4-12(19)15-6-9(7)13(20)16-8-2-3-10-11(5-8)18-14(21)17-10/h2-6H,1H3,(H,15,19)(H,16,20)(H2,17,18,21)
InChIKeyKNOFEEBGZZUWPS-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.47
Rot. Bonds2

About 4-methyl-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide

4-methyl-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide (PubChem CID 99591286) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-methyl-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name4-methyl-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide
PubChem CID99591286
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name4-methyl-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide
SMILESCc1cc(=O)[nH]cc1C(=O)Nc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C14H12N4O2S/c1-7-4-12(19)15-6-9(7)13(20)16-8-2-3-10-11(5-8)18-14(21)17-10/h2-6H,1H3,(H,15,19)(H,16,20)(H2,17,18,21)
InChIKeyKNOFEEBGZZUWPS-UHFFFAOYSA-N
XLogP2.47
TPSA93.54 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylphenyl)-4-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 71852752
6-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide
CID 26017164
6-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyridine-2-carboxamide
CID 32544873
2-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1,3-dihydrobenzimidazole-5-carboxamide
CID 59347105
N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide
CID 99637430
5-fluoro-4-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyridine-2-carboxamide
CID 146080739
3-fluoro-4-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 9453257
N-(3-hydroxy-2-pyridinyl)-4-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 75454195
3,4-dihydroxy-2-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 70877699
2,4-dimethyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]benzamide
CID 936375
2-methoxy-5-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 35624437
N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)acetamide
CID 60700393

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide?
The IUPAC name of 4-methyl-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide (CID 99591286) is 4-methyl-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for 4-methyl-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide?
The canonical SMILES for 4-methyl-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide is Cc1cc(=O)[nH]cc1C(=O)Nc1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of 4-methyl-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide?
The InChIKey is KNOFEEBGZZUWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-7-4-12(19)15-6-9(7)13(20)16-8-2-3-10-11(5-8)18-14(21)17-10/h2-6H,1H3,(H,15,19)(H,16,20)(H2,17,18,21).
What are the key properties of 4-methyl-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide?
4-methyl-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide has a molecular weight of 300.34 g/mol, XLogP of 2.47, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-oxo-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 99591286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).