N-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C15H20FN3O2S — CID 111115750

IUPACN-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCCC(CC)C(O)CNC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C15H20FN3O2S/c1-3-8(4-2)12(20)7-17-14(21)10-5-9(16)6-11-13(10)19-15(22)18-11/h5-6,8,12,20H,3-4,7H2,1-2H3,(H,17,21)(H2,18,19,22)
InChIKeyFRRDDVSISKOYIL-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.89
Rot. Bonds6

About N-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

N-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 111115750) has the molecular formula C15H20FN3O2S and a molecular weight of 325.41 g/mol. Its IUPAC name is N-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID111115750
Molecular FormulaC15H20FN3O2S
Molecular Weight325.41 g/mol
Exact Mass325.13
IUPAC NameN-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCCC(CC)C(O)CNC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C15H20FN3O2S/c1-3-8(4-2)12(20)7-17-14(21)10-5-9(16)6-11-13(10)19-15(22)18-11/h5-6,8,12,20H,3-4,7H2,1-2H3,(H,17,21)(H2,18,19,22)
InChIKeyFRRDDVSISKOYIL-UHFFFAOYSA-N
XLogP2.89
TPSA80.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.89
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

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-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 99818979
6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 99716288
6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905187
6-fluoro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905324
6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905166
N-[1-(1-benzofuran-2-yl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78904159
6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905477
propan-2-yl 2-[(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)-methylamino]propanoate
CID 102559668
N-(3-ethyl-2-hydroxypentyl)-2-fluoro-4-methoxybenzamide
CID 103658335
N-(1,3-benzodioxol-5-yl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903901

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of N-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 111115750) is N-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for N-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for N-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is CCC(CC)C(O)CNC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of N-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is FRRDDVSISKOYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2S/c1-3-8(4-2)12(20)7-17-14(21)10-5-9(16)6-11-13(10)19-15(22)18-11/h5-6,8,12,20H,3-4,7H2,1-2H3,(H,17,21)(H2,18,19,22).
What are the key properties of N-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
N-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 325.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-hydroxypentyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 111115750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).