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

C16H13N3O2S — CID 4737322

IUPAC3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
SMILESCc1cccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2=S)c1
InChIInChI=1S/C16H13N3O2S/c1-11-3-2-4-14(9-11)18-10-15(17-16(18)22)12-5-7-13(8-6-12)19(20)21/h2-10H,1H3,(H,17,22)
InChIKeyHPWLNTYCZYPGFK-UHFFFAOYSA-N
MW311.37 g/mol
LogP4.42
Rot. Bonds3

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

3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione (PubChem CID 4737322) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
PubChem CID4737322
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
SMILESCc1cccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2=S)c1
InChIInChI=1S/C16H13N3O2S/c1-11-3-2-4-14(9-11)18-10-15(17-16(18)22)12-5-7-13(8-6-12)19(20)21/h2-10H,1H3,(H,17,22)
InChIKeyHPWLNTYCZYPGFK-UHFFFAOYSA-N
XLogP4.42
TPSA63.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione (CID 4737322) is 3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione is Cc1cccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2=S)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione?
The InChIKey is HPWLNTYCZYPGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-11-3-2-4-14(9-11)18-10-15(17-16(18)22)12-5-7-13(8-6-12)19(20)21/h2-10H,1H3,(H,17,22).
What are the key properties of 3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione?
3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione has a molecular weight of 311.37 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 4737322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).