5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione

C11H12N4O2S — CID 134989856

IUPAC5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione
SMILESCNn1c(-c2ccc([N+](=O)[O-])cc2)c(C)[nH]c1=S
InChIInChI=1S/C11H12N4O2S/c1-7-10(14(12-2)11(18)13-7)8-3-5-9(6-4-8)15(16)17/h3-6,12H,1-2H3,(H,13,18)
InChIKeyHGHUNBISJGHQFY-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.60
Rot. Bonds3

About 5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione

5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione (PubChem CID 134989856) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione
PubChem CID134989856
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione
SMILESCNn1c(-c2ccc([N+](=O)[O-])cc2)c(C)[nH]c1=S
InChIInChI=1S/C11H12N4O2S/c1-7-10(14(12-2)11(18)13-7)8-3-5-9(6-4-8)15(16)17/h3-6,12H,1-2H3,(H,13,18)
InChIKeyHGHUNBISJGHQFY-UHFFFAOYSA-N
XLogP2.60
TPSA75.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.60
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Imidazole-2-thiol, 4-(p-nitrophenyl)-
CID 4275980
1-(2-methylprop-2-enyl)-3-[(E)-(4-nitrophenyl)methylideneamino]thiourea
CID 6902926
4-Methyl-1-(3-nitroanilino)-5-phenyl-imidazole-2-thiol
CID 3006083
Benzylamino-2-nitrobenzylhydrazinemethanethione
CID 10662116
1-ethyl-3-[(E)-(4-nitrophenyl)methyleneamino]thiourea
CID 7454324
1-(4-Nitrophenyl)-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione
CID 71770579
1-(4-Nitro-benzyl)-1,3-dihydro-imidazole-2-thione
CID 10059965
Benzylamino-3-nitrobenzylhydrazinemethanethione
CID 10685766
6-methyl-4-(4-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione
CID 122188614
4-(4-Nitrobenzyl)-3-thiosemicarbazide
CID 10059583
4-Amino-5-(4-nitrophenyl)-4H-1,2,4-triazole-3-thiol
CID 13074617
1-Methyl-3-(4-nitro-benzyl)-thiourea
CID 71478291

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione (CID 134989856) is 5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione is CNn1c(-c2ccc([N+](=O)[O-])cc2)c(C)[nH]c1=S.
What is the InChIKey of 5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione?
The InChIKey is HGHUNBISJGHQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-7-10(14(12-2)11(18)13-7)8-3-5-9(6-4-8)15(16)17/h3-6,12H,1-2H3,(H,13,18).
What are the key properties of 5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione?
5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione has a molecular weight of 264.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(methylamino)-4-(4-nitrophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 134989856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).