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

C16H13ClFN3O2S — CID 78904085

IUPACN-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(NCCOc1ccc(Cl)cc1)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C16H13ClFN3O2S/c17-9-1-3-11(4-2-9)23-6-5-19-15(22)12-7-10(18)8-13-14(12)21-16(24)20-13/h1-4,7-8H,5-6H2,(H,19,22)(H2,20,21,24)
InChIKeyZWQBDYLAUNWQFN-UHFFFAOYSA-N
MW365.82 g/mol
LogP3.83
Rot. Bonds5

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

N-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78904085) has the molecular formula C16H13ClFN3O2S and a molecular weight of 365.82 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78904085
Molecular FormulaC16H13ClFN3O2S
Molecular Weight365.82 g/mol
Exact Mass365.04
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(NCCOc1ccc(Cl)cc1)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C16H13ClFN3O2S/c17-9-1-3-11(4-2-9)23-6-5-19-15(22)12-7-10(18)8-13-14(12)21-16(24)20-13/h1-4,7-8H,5-6H2,(H,19,22)(H2,20,21,24)
InChIKeyZWQBDYLAUNWQFN-UHFFFAOYSA-N
XLogP3.83
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.83
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-propyl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903906
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
6-fluoro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905166
N-[2-(4-chlorophenoxy)ethyl]-3-fluorobenzamide
CID 92748915
2-chloro-6-fluoro-N-[2-(4-fluorophenoxy)ethyl]benzamide
CID 30865871
N-(4-cyclopentyloxyphenyl)-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905176
3,4-difluoro-N-[2-(4-fluorophenoxy)ethyl]benzamide
CID 30349624
(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazol-4-yl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 78904068
N-[4-(4-chlorophenoxy)butyl]-2-fluorobenzamide
CID 17459278
N-[2-(4-chlorophenoxy)ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 39627748
N-[2-(4-chlorophenoxy)ethyl]-2-methoxy-5-methylbenzamide
CID 31336337

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78904085) is N-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is O=C(NCCOc1ccc(Cl)cc1)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is ZWQBDYLAUNWQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2S/c17-9-1-3-11(4-2-9)23-6-5-19-15(22)12-7-10(18)8-13-14(12)21-16(24)20-13/h1-4,7-8H,5-6H2,(H,19,22)(H2,20,21,24).
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
N-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 365.82 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78904085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).