6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C11H12FN3OS — CID 78903906

IUPAC6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCCCNC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C11H12FN3OS/c1-2-3-13-10(16)7-4-6(12)5-8-9(7)15-11(17)14-8/h4-5H,2-3H2,1H3,(H,13,16)(H2,14,15,17)
InChIKeyKFNJVNBWERCTPJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.50
Rot. Bonds3

About 6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78903906) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is 6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78903906
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Name6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCCCNC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C11H12FN3OS/c1-2-3-13-10(16)7-4-6(12)5-8-9(7)15-11(17)14-8/h4-5H,2-3H2,1H3,(H,13,16)(H2,14,15,17)
InChIKeyKFNJVNBWERCTPJ-UHFFFAOYSA-N
XLogP2.50
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903908
6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78904735
N-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 111115750
6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905166
6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 111484162
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903767
N-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78904085
6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 99818979
6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905187
6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 99716288
6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903550
6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905324

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of 6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78903906) is 6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for 6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is CCCNC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of 6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is KFNJVNBWERCTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3OS/c1-2-3-13-10(16)7-4-6(12)5-8-9(7)15-11(17)14-8/h4-5H,2-3H2,1H3,(H,13,16)(H2,14,15,17).
What are the key properties of 6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 253.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78903906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).