3-[(2-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione

C11H11ClN2S — CID 81338482

IUPAC3-[(2-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1Cc1ccccc1Cl
InChIInChI=1S/C11H11ClN2S/c1-8-6-13-11(15)14(8)7-9-4-2-3-5-10(9)12/h2-6H,7H2,1H3,(H,13,15)
InChIKeyDTUSNCQIXDCJOJ-UHFFFAOYSA-N
MW238.74 g/mol
LogP3.56
Rot. Bonds2

About 3-[(2-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione

3-[(2-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione (PubChem CID 81338482) has the molecular formula C11H11ClN2S and a molecular weight of 238.74 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione
PubChem CID81338482
Molecular FormulaC11H11ClN2S
Molecular Weight238.74 g/mol
Exact Mass238.03
IUPAC Name3-[(2-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1Cc1ccccc1Cl
InChIInChI=1S/C11H11ClN2S/c1-8-6-13-11(15)14(8)7-9-4-2-3-5-10(9)12/h2-6H,7H2,1H3,(H,13,15)
InChIKeyDTUSNCQIXDCJOJ-UHFFFAOYSA-N
XLogP3.56
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.74
LogP ≤ 53.56
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-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione (CID 81338482) is 3-[(2-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione?
The InChIKey is DTUSNCQIXDCJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2S/c1-8-6-13-11(15)14(8)7-9-4-2-3-5-10(9)12/h2-6H,7H2,1H3,(H,13,15).
What are the key properties of 3-[(2-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione?
3-[(2-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione has a molecular weight of 238.74 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81338482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).