2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile

C14H6F3N3S — CID 104714454

IUPAC2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(-c3cc(F)cc(F)c3F)c2c1
InChIInChI=1S/C14H6F3N3S/c15-8-4-9(16)13(17)12(5-8)20-11-3-7(6-18)1-2-10(11)19-14(20)21/h1-5H,(H,19,21)
InChIKeySAFRCTXJSLRYKM-UHFFFAOYSA-N
MW305.28 g/mol
LogP3.98
Rot. Bonds1

About 2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile

2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile (PubChem CID 104714454) has the molecular formula C14H6F3N3S and a molecular weight of 305.28 g/mol. Its IUPAC name is 2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile
PubChem CID104714454
Molecular FormulaC14H6F3N3S
Molecular Weight305.28 g/mol
Exact Mass305.02
IUPAC Name2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(-c3cc(F)cc(F)c3F)c2c1
InChIInChI=1S/C14H6F3N3S/c15-8-4-9(16)13(17)12(5-8)20-11-3-7(6-18)1-2-10(11)19-14(20)21/h1-5H,(H,19,21)
InChIKeySAFRCTXJSLRYKM-UHFFFAOYSA-N
XLogP3.98
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714240
3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714223
3-(2,3,5-trifluorophenyl)-1H-benzimidazole-2-thione
CID 62813883
3-(2,6-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714221
3-(4-chloro-2-iodophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 107636862
3-(4-chlorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714192
4-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-3-fluorobenzonitrile
CID 115508494
3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714200
3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714542
3-(2-ethoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714217
3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-4-methylbenzonitrile
CID 66077885
3-chloro-4-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809056

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile (CID 104714454) is 2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile is N#Cc1ccc2[nH]c(=S)n(-c3cc(F)cc(F)c3F)c2c1.
What is the InChIKey of 2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile?
The InChIKey is SAFRCTXJSLRYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F3N3S/c15-8-4-9(16)13(17)12(5-8)20-11-3-7(6-18)1-2-10(11)19-14(20)21/h1-5H,(H,19,21).
What are the key properties of 2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile?
2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile has a molecular weight of 305.28 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-(2,3,5-trifluorophenyl)-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).