1-benzyl-3-methylimidazole-2-thione

C11H12N2S — CID 15165855

IUPAC1-benzyl-3-methylimidazole-2-thione
SMILESCn1ccn(Cc2ccccc2)c1=S
InChIInChI=1S/C11H12N2S/c1-12-7-8-13(11(12)14)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeySNNMDHJKWDABGM-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.60
Rot. Bonds2

About 1-benzyl-3-methylimidazole-2-thione

1-benzyl-3-methylimidazole-2-thione (PubChem CID 15165855) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 1-benzyl-3-methylimidazole-2-thione.

Molecular Properties

Compound Name1-benzyl-3-methylimidazole-2-thione
PubChem CID15165855
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name1-benzyl-3-methylimidazole-2-thione
SMILESCn1ccn(Cc2ccccc2)c1=S
InChIInChI=1S/C11H12N2S/c1-12-7-8-13(11(12)14)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeySNNMDHJKWDABGM-UHFFFAOYSA-N
XLogP2.60
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
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 1-benzyl-3-methylimidazole-2-thione?
The IUPAC name of 1-benzyl-3-methylimidazole-2-thione (CID 15165855) is 1-benzyl-3-methylimidazole-2-thione.
What is the SMILES notation for 1-benzyl-3-methylimidazole-2-thione?
The canonical SMILES for 1-benzyl-3-methylimidazole-2-thione is Cn1ccn(Cc2ccccc2)c1=S.
What is the InChIKey of 1-benzyl-3-methylimidazole-2-thione?
The InChIKey is SNNMDHJKWDABGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c1-12-7-8-13(11(12)14)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of 1-benzyl-3-methylimidazole-2-thione?
1-benzyl-3-methylimidazole-2-thione has a molecular weight of 204.30 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylimidazole-2-thione is sourced from PubChem (CID 15165855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).