3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione

C15H14N2S2 — CID 55029844

IUPAC3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione
SMILESCc1ccc(Cn2c(-c3ccccc3)c[nH]c2=S)s1
InChIInChI=1S/C15H14N2S2/c1-11-7-8-13(19-11)10-17-14(9-16-15(17)18)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,18)
InChIKeyVRWJQJPSCCQELO-UHFFFAOYSA-N
MW286.43 g/mol
LogP4.63
Rot. Bonds3

About 3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione

3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione (PubChem CID 55029844) has the molecular formula C15H14N2S2 and a molecular weight of 286.43 g/mol. Its IUPAC name is 3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione
PubChem CID55029844
Molecular FormulaC15H14N2S2
Molecular Weight286.43 g/mol
Exact Mass286.06
IUPAC Name3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione
SMILESCc1ccc(Cn2c(-c3ccccc3)c[nH]c2=S)s1
InChIInChI=1S/C15H14N2S2/c1-11-7-8-13(19-11)10-17-14(9-16-15(17)18)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,18)
InChIKeyVRWJQJPSCCQELO-UHFFFAOYSA-N
XLogP4.63
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.43
LogP ≤ 54.63
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-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione (CID 55029844) is 3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione is Cc1ccc(Cn2c(-c3ccccc3)c[nH]c2=S)s1.
What is the InChIKey of 3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione?
The InChIKey is VRWJQJPSCCQELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S2/c1-11-7-8-13(19-11)10-17-14(9-16-15(17)18)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,16,18).
What are the key properties of 3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione?
3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione has a molecular weight of 286.43 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 55029844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).