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

C15H19N3S — CID 104714625

IUPAC2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile
SMILESCC(Cn1c(=S)[nH]c2ccc(C#N)cc21)C(C)(C)C
InChIInChI=1S/C15H19N3S/c1-10(15(2,3)4)9-18-13-7-11(8-16)5-6-12(13)17-14(18)19/h5-7,10H,9H2,1-4H3,(H,17,19)
InChIKeyJSGFVTQRHKHDNM-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.25
Rot. Bonds2

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

2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile (PubChem CID 104714625) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile
PubChem CID104714625
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile
SMILESCC(Cn1c(=S)[nH]c2ccc(C#N)cc21)C(C)(C)C
InChIInChI=1S/C15H19N3S/c1-10(15(2,3)4)9-18-13-7-11(8-16)5-6-12(13)17-14(18)19/h5-7,10H,9H2,1-4H3,(H,17,19)
InChIKeyJSGFVTQRHKHDNM-UHFFFAOYSA-N
XLogP4.25
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.25
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

2-sulfanylidene-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carbonitrile
CID 113444487
3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106900293
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-5-carbonitrile
CID 104714600
3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714489
3-pent-4-en-2-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 113466690
3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714534
3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 114516221
3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 113444488
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546
3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106005945
5-bromo-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 65346910
3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714149

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile (CID 104714625) is 2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile is CC(Cn1c(=S)[nH]c2ccc(C#N)cc21)C(C)(C)C.
What is the InChIKey of 2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile?
The InChIKey is JSGFVTQRHKHDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-10(15(2,3)4)9-18-13-7-11(8-16)5-6-12(13)17-14(18)19/h5-7,10H,9H2,1-4H3,(H,17,19).
What are the key properties of 2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile?
2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile has a molecular weight of 273.40 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).