6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C13H16FN3O3S2 — CID 99716288

IUPAC6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESC[C@@H](CCS(C)(=O)=O)NC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C13H16FN3O3S2/c1-7(3-4-22(2,19)20)15-12(18)9-5-8(14)6-10-11(9)17-13(21)16-10/h5-7H,3-4H2,1-2H3,(H,15,18)(H2,16,17,21)/t7-/m0/s1
InChIKeyJKNOVOYLMLYHSS-ZETCQYMHSA-N
MW345.42 g/mol
LogP1.92
Rot. Bonds5

About 6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 99716288) has the molecular formula C13H16FN3O3S2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID99716288
Molecular FormulaC13H16FN3O3S2
Molecular Weight345.42 g/mol
Exact Mass345.06
IUPAC Name6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESC[C@@H](CCS(C)(=O)=O)NC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C13H16FN3O3S2/c1-7(3-4-22(2,19)20)15-12(18)9-5-8(14)6-10-11(9)17-13(21)16-10/h5-7H,3-4H2,1-2H3,(H,15,18)(H2,16,17,21)/t7-/m0/s1
InChIKeyJKNOVOYLMLYHSS-ZETCQYMHSA-N
XLogP1.92
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903906
6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 111484162
6-fluoro-N-methyl-N-propan-2-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 96569857
N-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 111115750
N-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78904159
6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905324
3-amino-2,5-difluoro-N-(1-methylsulfonylpropan-2-yl)benzamide
CID 107121140
3-fluoro-N-[(2R)-4-methylsulfonylbutan-2-yl]-5-(trifluoromethyl)benzamide
CID 59897074
6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905187
6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905166
propan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate
CID 102559668
2-amino-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide;sulfane
CID 158216878

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of 6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 99716288) is 6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for 6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is C[C@@H](CCS(C)(=O)=O)NC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of 6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is JKNOVOYLMLYHSS-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H16FN3O3S2/c1-7(3-4-22(2,19)20)15-12(18)9-5-8(14)6-10-11(9)17-13(21)16-10/h5-7H,3-4H2,1-2H3,(H,15,18)(H2,16,17,21)/t7-/m0/s1.
What are the key properties of 6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 99716288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).