6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C16H13F2N3OS — CID 78903908

IUPAC6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C16H13F2N3OS/c17-10-3-1-9(2-4-10)5-6-19-15(22)12-7-11(18)8-13-14(12)21-16(23)20-13/h1-4,7-8H,5-6H2,(H,19,22)(H2,20,21,23)
InChIKeyDVABXUPRFSYDOM-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.48
Rot. Bonds4

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

6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78903908) has the molecular formula C16H13F2N3OS and a molecular weight of 333.36 g/mol. Its IUPAC name is 6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78903908
Molecular FormulaC16H13F2N3OS
Molecular Weight333.36 g/mol
Exact Mass333.07
IUPAC Name6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(NCCc1ccc(F)cc1)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C16H13F2N3OS/c17-10-3-1-9(2-4-10)5-6-19-15(22)12-7-11(18)8-13-14(12)21-16(23)20-13/h1-4,7-8H,5-6H2,(H,19,22)(H2,20,21,23)
InChIKeyDVABXUPRFSYDOM-UHFFFAOYSA-N
XLogP3.48
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.48
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

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903767
6-fluoro-N-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903906
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
6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903476
2-bromo-5-fluoro-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 9210550
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903484
6-fluoro-N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 99818979
6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903550
5-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-methoxybenzamide
CID 31069458
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 78904203
N-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxybenzamide
CID 103600070

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of 6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78903908) is 6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for 6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is O=C(NCCc1ccc(F)cc1)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of 6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is DVABXUPRFSYDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3OS/c17-10-3-1-9(2-4-10)5-6-19-15(22)12-7-11(18)8-13-14(12)21-16(23)20-13/h1-4,7-8H,5-6H2,(H,19,22)(H2,20,21,23).
What are the key properties of 6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 333.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78903908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).