5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole

C12H13N3O2S — CID 18095296

IUPAC5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole
SMILESCc1ccc(Sc2c([N+](=O)[O-])ncn2C)cc1C
InChIInChI=1S/C12H13N3O2S/c1-8-4-5-10(6-9(8)2)18-12-11(15(16)17)13-7-14(12)3/h4-7H,1-3H3
InChIKeyJTBQWQGQCGTHPA-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.10
Rot. Bonds3

About 5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole

5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole (PubChem CID 18095296) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole
PubChem CID18095296
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole
SMILESCc1ccc(Sc2c([N+](=O)[O-])ncn2C)cc1C
InChIInChI=1S/C12H13N3O2S/c1-8-4-5-10(6-9(8)2)18-12-11(15(16)17)13-7-14(12)3/h4-7H,1-3H3
InChIKeyJTBQWQGQCGTHPA-UHFFFAOYSA-N
XLogP3.10
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
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

4-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid
CID 43517280
1-methyl-4-nitro-5-[3-(trifluoromethyl)phenyl]sulfanylimidazole
CID 732959
4-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylpyridine
CID 4249136
5-(2-chloro-6-methylphenyl)sulfanyl-1-methyl-4-nitroimidazole
CID 15049820
[3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol
CID 66149847
[5-(3,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanol
CID 63813106
4-[3-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-1H-1,2,4-triazol-5-yl]pyridine
CID 25369450
5-(3,4-dimethylphenyl)sulfanyl-2-nitroaniline
CID 106752181
2-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-5-(5-nitrofuran-2-yl)-1,3,4-thiadiazole
CID 25058671
6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-8,9-dihydro-7H-purine
CID 59185562
3-(3-methyl-5-nitroimidazol-4-yl)sulfanylbutan-1-ol
CID 66138103
1-(3,4-dimethylphenyl)sulfanyl-3-fluoro-2-nitrobenzene
CID 63402216

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole?
The IUPAC name of 5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole (CID 18095296) is 5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole.
What is the SMILES notation for 5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole?
The canonical SMILES for 5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole is Cc1ccc(Sc2c([N+](=O)[O-])ncn2C)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole?
The InChIKey is JTBQWQGQCGTHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-4-5-10(6-9(8)2)18-12-11(15(16)17)13-7-14(12)3/h4-7H,1-3H3.
What are the key properties of 5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole?
5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole has a molecular weight of 263.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)sulfanyl-1-methyl-4-nitroimidazole is sourced from PubChem (CID 18095296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).