3-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione

C12H14N2S — CID 10443390

IUPAC3-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione
SMILESCc1cccc(C)c1Cn1cc[nH]c1=S
InChIInChI=1S/C12H14N2S/c1-9-4-3-5-10(2)11(9)8-14-7-6-13-12(14)15/h3-7H,8H2,1-2H3,(H,13,15)
InChIKeyMSHSQQOKSBDNTM-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.21
Rot. Bonds2

About 3-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione

3-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione (PubChem CID 10443390) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione
PubChem CID10443390
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name3-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione
SMILESCc1cccc(C)c1Cn1cc[nH]c1=S
InChIInChI=1S/C12H14N2S/c1-9-4-3-5-10(2)11(9)8-14-7-6-13-12(14)15/h3-7H,8H2,1-2H3,(H,13,15)
InChIKeyMSHSQQOKSBDNTM-UHFFFAOYSA-N
XLogP3.21
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione (CID 10443390) is 3-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione is Cc1cccc(C)c1Cn1cc[nH]c1=S.
What is the InChIKey of 3-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione?
The InChIKey is MSHSQQOKSBDNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-9-4-3-5-10(2)11(9)8-14-7-6-13-12(14)15/h3-7H,8H2,1-2H3,(H,13,15).
What are the key properties of 3-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione?
3-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione has a molecular weight of 218.32 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylphenyl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 10443390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).