2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide

C6H8N4O3S — CID 535975

IUPAC2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(N)=O)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H8N4O3S/c1-3-8-5(10(12)13)6(9-3)14-2-4(7)11/h2H2,1H3,(H2,7,11)(H,8,9)
InChIKeyJSWQHEXCIKNKBI-UHFFFAOYSA-N
MW216.22 g/mol
LogP0.20
Rot. Bonds4

About 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide

2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide (PubChem CID 535975) has the molecular formula C6H8N4O3S and a molecular weight of 216.22 g/mol. Its IUPAC name is 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide
PubChem CID535975
Molecular FormulaC6H8N4O3S
Molecular Weight216.22 g/mol
Exact Mass216.03
IUPAC Name2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(N)=O)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C6H8N4O3S/c1-3-8-5(10(12)13)6(9-3)14-2-4(7)11/h2H2,1H3,(H2,7,11)(H,8,9)
InChIKeyJSWQHEXCIKNKBI-UHFFFAOYSA-N
XLogP0.20
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 50.20
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-(2-Methyl-5-nitro-3H-imidazol-4-ylsulfanyl)-ethanol
CID 3782880
ethyl 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate
CID 535703
Acetonitrile, ((2-methyl-5-nitro-1H-imidazol-4-yl)thio)-
CID 3066575
2-methyl-5-[(3-methylbutyl)thio]-4-nitro-1H-imidazole
CID 976931
5-(butylthio)-2-methyl-4-nitro-1H-imidazole
CID 2951410
Propanenitrile, 3-((1-methyl-4-nitro-1H-imidazol-5-yl)thio)-
CID 3030903
Acetamide, 2-((2-methyl-4-nitro-1H-imidazol-5-yl)sulfonyl)-
CID 135463963
[(2-Methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]acetic acid
CID 535606
2-methyl-4-methylsulfanyl-5-nitro-1H-imidazole
CID 13282250
2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetate
CID 7013322
2-[(5-amino-2-methyl-1H-imidazol-4-yl)sulfanyl]acetamide
CID 23064488
2-((2-methyl-4-nitro-1H-imidazol-5-yl)thio)acetohydrazide
CID 4871888

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide (CID 535975) is 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide is Cc1nc(SCC(N)=O)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide?
The InChIKey is JSWQHEXCIKNKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O3S/c1-3-8-5(10(12)13)6(9-3)14-2-4(7)11/h2H2,1H3,(H2,7,11)(H,8,9).
What are the key properties of 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide?
2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide has a molecular weight of 216.22 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 535975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).