N-(4-methylphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide

C16H15N3OS — CID 963502

IUPACN-(4-methylphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C16H15N3OS/c1-11-6-8-12(9-7-11)17-15(20)10-19-14-5-3-2-4-13(14)18-16(19)21/h2-9H,10H2,1H3,(H,17,20)(H,18,21)
InChIKeyWNUNABZQIBKHFZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.65
Rot. Bonds3

About N-(4-methylphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide

N-(4-methylphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide (PubChem CID 963502) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
PubChem CID963502
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC NameN-(4-methylphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C16H15N3OS/c1-11-6-8-12(9-7-11)17-15(20)10-19-14-5-3-2-4-13(14)18-16(19)21/h2-9H,10H2,1H3,(H,17,20)(H,18,21)
InChIKeyWNUNABZQIBKHFZ-UHFFFAOYSA-N
XLogP3.65
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
The IUPAC name of N-(4-methylphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide (CID 963502) is N-(4-methylphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide is Cc1ccc(NC(=O)Cn2c(=S)[nH]c3ccccc32)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
The InChIKey is WNUNABZQIBKHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11-6-8-12(9-7-11)17-15(20)10-19-14-5-3-2-4-13(14)18-16(19)21/h2-9H,10H2,1H3,(H,17,20)(H,18,21).
What are the key properties of N-(4-methylphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
N-(4-methylphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide has a molecular weight of 297.38 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetamide is sourced from PubChem (CID 963502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).