6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C14H18FN3O2S — CID 111484162

IUPAC6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCC(C)C(C)(O)CNC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C14H18FN3O2S/c1-7(2)14(3,20)6-16-12(19)9-4-8(15)5-10-11(9)18-13(21)17-10/h4-5,7,20H,6H2,1-3H3,(H,16,19)(H2,17,18,21)
InChIKeyROQKRKFNJLYURR-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.50
Rot. Bonds4

About 6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 111484162) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is 6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID111484162
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCC(C)C(C)(O)CNC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C14H18FN3O2S/c1-7(2)14(3,20)6-16-12(19)9-4-8(15)5-10-11(9)18-13(21)17-10/h4-5,7,20H,6H2,1-3H3,(H,16,19)(H2,17,18,21)
InChIKeyROQKRKFNJLYURR-UHFFFAOYSA-N
XLogP2.50
TPSA80.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of 6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 111484162) is 6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for 6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is CC(C)C(C)(O)CNC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of 6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is ROQKRKFNJLYURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-7(2)14(3,20)6-16-12(19)9-4-8(15)5-10-11(9)18-13(21)17-10/h4-5,7,20H,6H2,1-3H3,(H,16,19)(H2,17,18,21).
What are the key properties of 6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 111484162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).