3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide

C15H18N4OS — CID 104718568

IUPAC3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCn1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C15H18N4OS/c1-10(2)9-17-13(20)6-7-19-12-5-3-4-11(8-16)14(12)18-15(19)21/h3-5,10H,6-7,9H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyZWGXGPISIJTAHW-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.73
Rot. Bonds5

About 3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide

3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide (PubChem CID 104718568) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
PubChem CID104718568
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)CCn1c(=S)[nH]c2c(C#N)cccc21
InChIInChI=1S/C15H18N4OS/c1-10(2)9-17-13(20)6-7-19-12-5-3-4-11(8-16)14(12)18-15(19)21/h3-5,10H,6-7,9H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyZWGXGPISIJTAHW-UHFFFAOYSA-N
XLogP2.73
TPSA73.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[di(propan-2-yl)amino]ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718060
1-butyl-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718057
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546
1-(3-methylsulfanylpropyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718421
3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide
CID 104836650
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718403
2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propan-2-ylpropanamide
CID 104718558
3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 104836653
1-(2-phenoxyethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718301
2-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-methylbutanamide
CID 106346246
1-[(1-methylpyrazol-3-yl)methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718535
1-[[1-(dimethylamino)cyclopentyl]methyl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718544

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide?
The IUPAC name of 3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide (CID 104718568) is 3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide?
The canonical SMILES for 3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)CCn1c(=S)[nH]c2c(C#N)cccc21.
What is the InChIKey of 3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide?
The InChIKey is ZWGXGPISIJTAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-10(2)9-17-13(20)6-7-19-12-5-3-4-11(8-16)14(12)18-15(19)21/h3-5,10H,6-7,9H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide?
3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide has a molecular weight of 302.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 104718568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).