6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

C14H18FN3O2S — CID 78904735

IUPAC6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCC(C)OCCCNC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C14H18FN3O2S/c1-8(2)20-5-3-4-16-13(19)10-6-9(15)7-11-12(10)18-14(21)17-11/h6-8H,3-5H2,1-2H3,(H,16,19)(H2,17,18,21)
InChIKeyMSLTZDRSJQQQAZ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.91
Rot. Bonds6

About 6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide

6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (PubChem CID 78904735) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is 6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
PubChem CID78904735
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
SMILESCC(C)OCCCNC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12
InChIInChI=1S/C14H18FN3O2S/c1-8(2)20-5-3-4-16-13(19)10-6-9(15)7-11-12(10)18-14(21)17-11/h6-8H,3-5H2,1-2H3,(H,16,19)(H2,17,18,21)
InChIKeyMSLTZDRSJQQQAZ-UHFFFAOYSA-N
XLogP2.91
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.91
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-[3-(4-fluorophenyl)sulfanylpropyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78905166
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
2-chloro-5-fluoro-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide
CID 114034196
6-fluoro-N-[(2S)-4-methylsulfonylbutan-2-yl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 99716288
6-fluoro-N-methyl-N-propan-2-yl-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 96569857
2,3-difluoro-N-(3-propan-2-yloxypropyl)benzamide
CID 62662327
6-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide
CID 78903550
2,4,5-trimethyl-N-(3-propan-2-yloxypropyl)benzamide
CID 100709096
N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 38036526
2,5-dichloro-N-(3-propan-2-yloxypropyl)pyridine-4-carboxamide
CID 114918195

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The IUPAC name of 6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide (CID 78904735) is 6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide.
What is the SMILES notation for 6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The canonical SMILES for 6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is CC(C)OCCCNC(=O)c1cc(F)cc2[nH]c(=S)[nH]c12.
What is the InChIKey of 6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
The InChIKey is MSLTZDRSJQQQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-8(2)20-5-3-4-16-13(19)10-6-9(15)7-11-12(10)18-14(21)17-11/h6-8H,3-5H2,1-2H3,(H,16,19)(H2,17,18,21).
What are the key properties of 6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide?
6-fluoro-N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide has a molecular weight of 311.38 g/mol, XLogP of 2.91, 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-propan-2-yloxypropyl)-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxamide is sourced from PubChem (CID 78904735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).