4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide

C11H10N4O3S — CID 4780881

IUPAC4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide
SMILESCn1ccnc1Sc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O3S/c1-14-5-4-13-11(14)19-9-3-2-7(10(12)16)6-8(9)15(17)18/h2-6H,1H3,(H2,12,16)
InChIKeyFDMIHGOSNSDVGU-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.58
Rot. Bonds4

About 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide

4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide (PubChem CID 4780881) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide
PubChem CID4780881
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide
SMILESCn1ccnc1Sc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10N4O3S/c1-14-5-4-13-11(14)19-9-3-2-7(10(12)16)6-8(9)15(17)18/h2-6H,1H3,(H2,12,16)
InChIKeyFDMIHGOSNSDVGU-UHFFFAOYSA-N
XLogP1.58
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
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'}

Analyze 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrobenzaldehyde
CID 684607
2-nitro-N'-{3-nitro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]benzylidene}benzohydrazide
CID 9572479
3-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 298930
2-[(1-methyl-1H-imidazol-2-yl)thio]-1-(4-nitrophenyl)ethanone
CID 745439
N'-{3-nitro-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]benzylidene}octanohydrazide
CID 9572482
N'-[(Z)-{4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene]-3-nitrobenzohydrazide
CID 5539293
3-fluoro-N'-[(Z)-{4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene]benzohydrazide
CID 5435288
2-methyl-N'-[(E)-{4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-3-nitrophenyl}methylidene]benzohydrazide
CID 9558334
1-Methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylimidazole
CID 7301569
2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 170761525
2-Cyano-N'-(3-nitro-4-((1-methyl-1H-imidazol-2-yl)thio)benzylidene)acetohydrazide
CID 9560217
3-fluoro-N-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 402996

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide (CID 4780881) is 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide is Cn1ccnc1Sc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide?
The InChIKey is FDMIHGOSNSDVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c1-14-5-4-13-11(14)19-9-3-2-7(10(12)16)6-8(9)15(17)18/h2-6H,1H3,(H2,12,16).
What are the key properties of 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide?
4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide has a molecular weight of 278.29 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-2-yl)sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 4780881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).