3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione

C16H15N3S — CID 62309107

IUPAC3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione
SMILESCc1cccc(Cn2c(-c3ccccc3)c[nH]c2=S)n1
InChIInChI=1S/C16H15N3S/c1-12-6-5-9-14(18-12)11-19-15(10-17-16(19)20)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,17,20)
InChIKeyANWZEJSQSMEPKE-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.96
Rot. Bonds3

About 3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione

3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione (PubChem CID 62309107) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione
PubChem CID62309107
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione
SMILESCc1cccc(Cn2c(-c3ccccc3)c[nH]c2=S)n1
InChIInChI=1S/C16H15N3S/c1-12-6-5-9-14(18-12)11-19-15(10-17-16(19)20)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,17,20)
InChIKeyANWZEJSQSMEPKE-UHFFFAOYSA-N
XLogP3.96
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 55029844
3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 63550445
3-[(6-methyl-2-pyridinyl)methyl]-1H-imidazole-2-thione
CID 62307706
3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 114109212
4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62532205
4-phenyl-3-(3-propoxypropyl)-1H-imidazole-2-thione
CID 82943569
N,2,2-trimethyl-3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 106276756
4-(4-fluorophenyl)-3-(furan-2-ylmethyl)-1H-imidazole-2-thione
CID 18523973
2-[(3-chloro-5-ethyl-1,2,4-triazol-4-yl)methyl]-6-methylpyridine
CID 63385432
5-bromo-6-fluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 116737672
4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione
CID 80586288
3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione
CID 63683423

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione (CID 62309107) is 3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione is Cc1cccc(Cn2c(-c3ccccc3)c[nH]c2=S)n1.
What is the InChIKey of 3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione?
The InChIKey is ANWZEJSQSMEPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-12-6-5-9-14(18-12)11-19-15(10-17-16(19)20)13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,17,20).
What are the key properties of 3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione?
3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione has a molecular weight of 281.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 62309107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).