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

C17H15FN4O2S — CID 78905187

IUPAC6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCNC(=O)c1cccc(CNC(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)c1
InChIInChI=1S/C17H15FN4O2S/c1-19-15(23)10-4-2-3-9(5-10)8-20-16(24)12-6-11(18)7-13-14(12)22-17(25)21-13/h2-7H,8H2,1H3,(H,19,23)(H,20,24)(H2,21,22,25)
InChIKeyWJXHZYUFCKIUNZ-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.65
Rot. Bonds4

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

6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78905187) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is 6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78905187
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC Name6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCNC(=O)c1cccc(CNC(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)c1
InChIInChI=1S/C17H15FN4O2S/c1-19-15(23)10-4-2-3-9(5-10)8-20-16(24)12-6-11(18)7-13-14(12)22-17(25)21-13/h2-7H,8H2,1H3,(H,19,23)(H,20,24)(H2,21,22,25)
InChIKeyWJXHZYUFCKIUNZ-UHFFFAOYSA-N
XLogP2.65
TPSA89.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2-sulfanylidene-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905477
6-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903908
6-fluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903476
3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111232758
4,6,7-trimethoxy-N-[[3-(methylcarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 31953617
3-[[(3-fluorobenzoyl)amino]methyl]benzoic acid
CID 60893305
1-(4-fluorophenyl)-N-[[3-(methylcarbamoyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30859045
3-amino-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazine-2-carboxamide
CID 32916582
N-[(4-fluorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 51114332
[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
CID 78904546
3-ethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 55818543
3-(aminomethyl)-N-methylbenzamide;ethane
CID 143416429

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of 6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78905187) is 6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for 6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is CNC(=O)c1cccc(CNC(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)c1.
What is the InChIKey of 6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is WJXHZYUFCKIUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c1-19-15(23)10-4-2-3-9(5-10)8-20-16(24)12-6-11(18)7-13-14(12)22-17(25)21-13/h2-7H,8H2,1H3,(H,19,23)(H,20,24)(H2,21,22,25).
What are the key properties of 6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 358.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[[3-(methylcarbamoyl)phenyl]methyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78905187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).