2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide

C16H14N4O3S — CID 7756005

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C16H14N4O3S/c1-10-5-4-8-13(20(22)23)15(10)19-14(21)9-24-16-17-11-6-2-3-7-12(11)18-16/h2-8H,9H2,1H3,(H,17,18)(H,19,21)
InChIKeyXEHRUNJJEIEMGU-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.51
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide (PubChem CID 7756005) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide
PubChem CID7756005
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C16H14N4O3S/c1-10-5-4-8-13(20(22)23)15(10)19-14(21)9-24-16-17-11-6-2-3-7-12(11)18-16/h2-8H,9H2,1H3,(H,17,18)(H,19,21)
InChIKeyXEHRUNJJEIEMGU-UHFFFAOYSA-N
XLogP3.51
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 4780048
N-(2-methyl-6-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7646147
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromo-4,5-dimethylphenyl)acetamide
CID 1019067
N-(2,6-dimethylphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 720190
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
N-(2-methyl-6-nitrophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 7474559
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-tert-butylphenyl)acetamide
CID 2387242
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 6459655
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 708833
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 2120359
2-(2-nitrophenyl)sulfanyl-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 75476904
S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate
CID 5056495

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide (CID 7756005) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide is Cc1cccc([N+](=O)[O-])c1NC(=O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide?
The InChIKey is XEHRUNJJEIEMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-10-5-4-8-13(20(22)23)15(10)19-14(21)9-24-16-17-11-6-2-3-7-12(11)18-16/h2-8H,9H2,1H3,(H,17,18)(H,19,21).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide has a molecular weight of 342.38 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 7756005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).