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

C17H15F2N3OS2 — CID 78905166

IUPAC6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(NCCCSc1ccc(F)cc1)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C17H15F2N3OS2/c18-10-2-4-12(5-3-10)25-7-1-6-20-16(23)13-8-11(19)9-14-15(13)22-17(24)21-14/h2-5,8-9H,1,6-7H2,(H,20,23)(H2,21,22,24)
InChIKeyVCVBOSIEKCJTDV-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.42
Rot. Bonds6

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

6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78905166) has the molecular formula C17H15F2N3OS2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78905166
Molecular FormulaC17H15F2N3OS2
Molecular Weight379.46 g/mol
Exact Mass379.06
IUPAC Name6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(NCCCSc1ccc(F)cc1)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C17H15F2N3OS2/c18-10-2-4-12(5-3-10)25-7-1-6-20-16(23)13-8-11(19)9-14-15(13)22-17(24)21-14/h2-5,8-9H,1,6-7H2,(H,20,23)(H2,21,22,24)
InChIKeyVCVBOSIEKCJTDV-UHFFFAOYSA-N
XLogP4.42
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903906
6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78904735
N-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78904085
6-fluoro-N-(2-hydroxy-2,3-dimethylbutyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 111484162
N-[3-(4-fluorophenyl)sulfanylpropyl]-1H-indole-2-carboxamide
CID 27802085
6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903550
N-[3-(4-fluorophenyl)sulfanylpropyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 55757741
5-fluoro-N-(3-phenylsulfanylpropyl)-1H-indole-2-carboxamide
CID 38572594
4-N-[3-(4-fluorophenyl)sulfanylpropyl]benzene-1,4-dicarboxamide
CID 30860863
2-chloro-N-[3-(4-fluorophenyl)sulfanylpropyl]pyridine-3-carboxamide
CID 26635822
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903484

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of 6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78905166) is 6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for 6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is O=C(NCCCSc1ccc(F)cc1)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of 6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is VCVBOSIEKCJTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3OS2/c18-10-2-4-12(5-3-10)25-7-1-6-20-16(23)13-8-11(19)9-14-15(13)22-17(24)21-14/h2-5,8-9H,1,6-7H2,(H,20,23)(H2,21,22,24).
What are the key properties of 6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78905166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).