6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide

C17H13F4N3O2S — CID 78905477

IUPAC6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(NCc1cccc(OCC(F)(F)F)c1)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C17H13F4N3O2S/c18-10-5-12(14-13(6-10)23-16(27)24-14)15(25)22-7-9-2-1-3-11(4-9)26-8-17(19,20)21/h1-6H,7-8H2,(H,22,25)(H2,23,24,27)
InChIKeyQUIVKVDDBHRWGE-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.24
Rot. Bonds5

About 6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide

6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78905477) has the molecular formula C17H13F4N3O2S and a molecular weight of 399.37 g/mol. Its IUPAC name is 6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78905477
Molecular FormulaC17H13F4N3O2S
Molecular Weight399.37 g/mol
Exact Mass399.07
IUPAC Name6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide
SMILESO=C(NCc1cccc(OCC(F)(F)F)c1)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C17H13F4N3O2S/c18-10-5-12(14-13(6-10)23-16(27)24-14)15(25)22-7-9-2-1-3-11(4-9)26-8-17(19,20)21/h1-6H,7-8H2,(H,22,25)(H2,23,24,27)
InChIKeyQUIVKVDDBHRWGE-UHFFFAOYSA-N
XLogP4.24
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.24
H-Bond Donors ≤ 53
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-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905187
6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903908
2-hydroxy-5-methoxy-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 112827443
6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903476
4-methylsulfanyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 78875500
2-chloro-5-methylsulfonyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 78889136
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
3,5-difluoro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 30293255
N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 119283411
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 87019705
2,5-difluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide
CID 87005454
2-(cyclopropylmethylamino)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 119712587

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of 6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide (CID 78905477) is 6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for 6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide is O=C(NCc1cccc(OCC(F)(F)F)c1)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of 6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is QUIVKVDDBHRWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O2S/c18-10-5-12(14-13(6-10)23-16(27)24-14)15(25)22-7-9-2-1-3-11(4-9)26-8-17(19,20)21/h1-6H,7-8H2,(H,22,25)(H2,23,24,27).
What are the key properties of 6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide?
6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 399.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78905477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).