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

C16H13N3O3S — CID 737540

IUPAC3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
SMILESCOc1ccccc1-n1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c1=S
InChIInChI=1S/C16H13N3O3S/c1-22-15-5-3-2-4-14(15)18-10-13(17-16(18)23)11-6-8-12(9-7-11)19(20)21/h2-10H,1H3,(H,17,23)
InChIKeyCMTMTLVIGYPLGJ-UHFFFAOYSA-N
MW327.37 g/mol
LogP4.12
Rot. Bonds4

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

3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione (PubChem CID 737540) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
PubChem CID737540
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
SMILESCOc1ccccc1-n1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c1=S
InChIInChI=1S/C16H13N3O3S/c1-22-15-5-3-2-4-14(15)18-10-13(17-16(18)23)11-6-8-12(9-7-11)19(20)21/h2-10H,1H3,(H,17,23)
InChIKeyCMTMTLVIGYPLGJ-UHFFFAOYSA-N
XLogP4.12
TPSA73.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione (CID 737540) is 3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione is COc1ccccc1-n1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c1=S.
What is the InChIKey of 3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione?
The InChIKey is CMTMTLVIGYPLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-22-15-5-3-2-4-14(15)18-10-13(17-16(18)23)11-6-8-12(9-7-11)19(20)21/h2-10H,1H3,(H,17,23).
What are the key properties of 3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione?
3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione has a molecular weight of 327.37 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 737540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).