2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide

C15H18N4OS — CID 104714639

IUPAC2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)n1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C15H18N4OS/c1-9(2)8-17-14(20)10(3)19-13-6-11(7-16)4-5-12(13)18-15(19)21/h4-6,9-10H,8H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyUWRFBLFFGPYKJA-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.90
Rot. Bonds4

About 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide

2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide (PubChem CID 104714639) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
PubChem CID104714639
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)n1c(=S)[nH]c2ccc(C#N)cc21
InChIInChI=1S/C15H18N4OS/c1-9(2)8-17-14(20)10(3)19-13-6-11(7-16)4-5-12(13)18-15(19)21/h4-6,9-10H,8H2,1-3H3,(H,17,20)(H,18,21)
InChIKeyUWRFBLFFGPYKJA-UHFFFAOYSA-N
XLogP2.90
TPSA73.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.90
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

3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714642
2-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide
CID 116737876
3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 113444488
3-(1-methoxy-3-methylbutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714534
3-pent-4-en-2-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 113466690
3-(1-methoxybutan-2-yl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714513
3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714338
2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea
CID 104714624
2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile
CID 104714625
3-[1-(oxolan-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714275
2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
CID 61480288
2-(5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
CID 61480287

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide (CID 104714639) is 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)n1c(=S)[nH]c2ccc(C#N)cc21.
What is the InChIKey of 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide?
The InChIKey is UWRFBLFFGPYKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-9(2)8-17-14(20)10(3)19-13-6-11(7-16)4-5-12(13)18-15(19)21/h4-6,9-10H,8H2,1-3H3,(H,17,20)(H,18,21).
What are the key properties of 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide?
2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide has a molecular weight of 302.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 104714639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).