2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide

C11H12N4O3S — CID 3441072

IUPAC2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide
SMILESO=C(CSC1=NCCN1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3S/c16-10(7-19-11-12-5-6-13-11)14-8-3-1-2-4-9(8)15(17)18/h1-4H,5-7H2,(H,12,13)(H,14,16)
InChIKeyUNVPJXIRGPYRNQ-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.23
Rot. Bonds4

About 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide

2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide (PubChem CID 3441072) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide
PubChem CID3441072
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide
SMILESO=C(CSC1=NCCN1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3S/c16-10(7-19-11-12-5-6-13-11)14-8-3-1-2-4-9(8)15(17)18/h1-4H,5-7H2,(H,12,13)(H,14,16)
InChIKeyUNVPJXIRGPYRNQ-UHFFFAOYSA-N
XLogP1.23
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide (CID 3441072) is 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide is O=C(CSC1=NCCN1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide?
The InChIKey is UNVPJXIRGPYRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c16-10(7-19-11-12-5-6-13-11)14-8-3-1-2-4-9(8)15(17)18/h1-4H,5-7H2,(H,12,13)(H,14,16).
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide?
2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide has a molecular weight of 280.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 3441072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).