1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

C15H17N3S — CID 104718423

IUPAC1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCCC(CC1CC1)n1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C15H17N3S/c1-2-12(8-10-6-7-10)18-13-5-3-4-11(9-16)14(13)17-15(18)19/h3-5,10,12H,2,6-8H2,1H3,(H,17,19)
InChIKeyFURYWCIVIMBWIC-UHFFFAOYSA-N
MW271.39 g/mol
LogP4.32
Rot. Bonds4

About 1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 104718423) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID104718423
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCCC(CC1CC1)n1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C15H17N3S/c1-2-12(8-10-6-7-10)18-13-5-3-4-11(9-16)14(13)17-15(18)19/h3-5,10,12H,2,6-8H2,1H3,(H,17,19)
InChIKeyFURYWCIVIMBWIC-UHFFFAOYSA-N
XLogP4.32
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-cyclopentylethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718425
1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 106019425
1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718345
1-(cyclohexylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718186
2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile
CID 104719729
1-[1-(2-chlorophenyl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718269
1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718274
2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide
CID 106346246
1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718438
1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718057
2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide
CID 104718558
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 104718423) is 1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is CCC(CC1CC1)n1c(=S)[nH]c2c(C#N)cccc21.
What is the InChIKey of 1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is FURYWCIVIMBWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-2-12(8-10-6-7-10)18-13-5-3-4-11(9-16)14(13)17-15(18)19/h3-5,10,12H,2,6-8H2,1H3,(H,17,19).
What are the key properties of 1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 271.39 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104718423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).