3-(3-methoxyphenyl)-4-phenyl-1H-imidazole-2-thione

C16H14N2OS — CID 4962047

IUPAC3-(3-methoxyphenyl)-4-phenyl-1H-imidazole-2-thione
SMILESCOc1cccc(-n2c(-c3ccccc3)c[nH]c2=S)c1
InChIInChI=1S/C16H14N2OS/c1-19-14-9-5-8-13(10-14)18-15(11-17-16(18)20)12-6-3-2-4-7-12/h2-11H,1H3,(H,17,20)
InChIKeyMGRPQDYHNRJIHF-UHFFFAOYSA-N
MW282.37 g/mol
LogP4.21
Rot. Bonds3

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

3-(3-methoxyphenyl)-4-phenyl-1H-imidazole-2-thione (PubChem CID 4962047) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-4-phenyl-1H-imidazole-2-thione
PubChem CID4962047
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name3-(3-methoxyphenyl)-4-phenyl-1H-imidazole-2-thione
SMILESCOc1cccc(-n2c(-c3ccccc3)c[nH]c2=S)c1
InChIInChI=1S/C16H14N2OS/c1-19-14-9-5-8-13(10-14)18-15(11-17-16(18)20)12-6-3-2-4-7-12/h2-11H,1H3,(H,17,20)
InChIKeyMGRPQDYHNRJIHF-UHFFFAOYSA-N
XLogP4.21
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(3-methoxyphenyl)-4-phenyl-1H-imidazole-2-thione (CID 4962047) is 3-(3-methoxyphenyl)-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-methoxyphenyl)-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-methoxyphenyl)-4-phenyl-1H-imidazole-2-thione is COc1cccc(-n2c(-c3ccccc3)c[nH]c2=S)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-4-phenyl-1H-imidazole-2-thione?
The InChIKey is MGRPQDYHNRJIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-19-14-9-5-8-13(10-14)18-15(11-17-16(18)20)12-6-3-2-4-7-12/h2-11H,1H3,(H,17,20).
What are the key properties of 3-(3-methoxyphenyl)-4-phenyl-1H-imidazole-2-thione?
3-(3-methoxyphenyl)-4-phenyl-1H-imidazole-2-thione has a molecular weight of 282.37 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 4962047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).