1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

C16H15N3S2 — CID 104718438

IUPAC1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCc1ccc(CC(C)n2c(=S)[nH]c3c(C#N)cccc32)s1
InChIInChI=1S/C16H15N3S2/c1-10(8-13-7-6-11(2)21-13)19-14-5-3-4-12(9-17)15(14)18-16(19)20/h3-7,10H,8H2,1-2H3,(H,18,20)
InChIKeyLZKKTTHZWDFHBY-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.74
Rot. Bonds3

About 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile

1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (PubChem CID 104718438) has the molecular formula C16H15N3S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
PubChem CID104718438
Molecular FormulaC16H15N3S2
Molecular Weight313.45 g/mol
Exact Mass313.07
IUPAC Name1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
SMILESCc1ccc(CC(C)n2c(=S)[nH]c3c(C#N)cccc32)s1
InChIInChI=1S/C16H15N3S2/c1-10(8-13-7-6-11(2)21-13)19-14-5-3-4-12(9-17)15(14)18-16(19)20/h3-7,10H,8H2,1-2H3,(H,18,20)
InChIKeyLZKKTTHZWDFHBY-UHFFFAOYSA-N
XLogP4.74
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718345
1-octan-4-yl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 106019425
4-methyl-3-[1-(5-methylthiophen-2-yl)propan-2-yl]-1H-benzimidazole-2-thione
CID 115551956
2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide
CID 104718558
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718479
1-(1-cyclopentylethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718425
2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide
CID 106346246
1-[1-(2-fluorophenyl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718274
1-[1-(2-chlorophenyl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718269
1-(1-cyclopropylbutan-2-yl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718423
7-chloro-3-(1-thiophen-2-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 104836476
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The IUPAC name of 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile (CID 104718438) is 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is Cc1ccc(CC(C)n2c(=S)[nH]c3c(C#N)cccc32)s1.
What is the InChIKey of 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
The InChIKey is LZKKTTHZWDFHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S2/c1-10(8-13-7-6-11(2)21-13)19-14-5-3-4-12(9-17)15(14)18-16(19)20/h3-7,10H,8H2,1-2H3,(H,18,20).
What are the key properties of 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile?
1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile has a molecular weight of 313.45 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 104718438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).