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

C15H17N3S — CID 104714560

IUPAC2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile
SMILESCC1(C)C(n2c(=S)[nH]c3ccc(C#N)cc32)C1(C)C
InChIInChI=1S/C15H17N3S/c1-14(2)12(15(14,3)4)18-11-7-9(8-16)5-6-10(11)17-13(18)19/h5-7,12H,1-4H3,(H,17,19)
InChIKeyBXOPYINTXXHWRJ-UHFFFAOYSA-N
MW271.39 g/mol
LogP4.18
Rot. Bonds1

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

2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile (PubChem CID 104714560) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile
PubChem CID104714560
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile
SMILESCC1(C)C(n2c(=S)[nH]c3ccc(C#N)cc32)C1(C)C
InChIInChI=1S/C15H17N3S/c1-14(2)12(15(14,3)4)18-11-7-9(8-16)5-6-10(11)17-13(18)19/h5-7,12H,1-4H3,(H,17,19)
InChIKeyBXOPYINTXXHWRJ-UHFFFAOYSA-N
XLogP4.18
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 54.18
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

3-(dimethylamino)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714615
3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714489
3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 113444488
3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714338
3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714534
3-(4-fluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714223
2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile
CID 104714625
3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106900293
3-(3,5-difluorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714240
3-(4-chlorophenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714192
2-sulfanylidene-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carbonitrile
CID 113444487
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-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile (CID 104714560) is 2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile is CC1(C)C(n2c(=S)[nH]c3ccc(C#N)cc32)C1(C)C.
What is the InChIKey of 2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile?
The InChIKey is BXOPYINTXXHWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-14(2)12(15(14,3)4)18-11-7-9(8-16)5-6-10(11)17-13(18)19/h5-7,12H,1-4H3,(H,17,19).
What are the key properties of 2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile?
2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile has a molecular weight of 271.39 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-(2,2,3,3-tetramethylcyclopropyl)-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).