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

C12H13ClN2S — CID 81334823

IUPAC3-[2-(4-chlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2S/c1-9-8-14-12(16)15(9)7-6-10-2-4-11(13)5-3-10/h2-5,8H,6-7H2,1H3,(H,14,16)
InChIKeyKZVPUCLAQIOQAQ-UHFFFAOYSA-N
MW252.77 g/mol
LogP3.75
Rot. Bonds3

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

3-[2-(4-chlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione (PubChem CID 81334823) has the molecular formula C12H13ClN2S and a molecular weight of 252.77 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
PubChem CID81334823
Molecular FormulaC12H13ClN2S
Molecular Weight252.77 g/mol
Exact Mass252.05
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2S/c1-9-8-14-12(16)15(9)7-6-10-2-4-11(13)5-3-10/h2-5,8H,6-7H2,1H3,(H,14,16)
InChIKeyKZVPUCLAQIOQAQ-UHFFFAOYSA-N
XLogP3.75
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 53.75
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-(4-chlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione (CID 81334823) is 3-[2-(4-chlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1CCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione?
The InChIKey is KZVPUCLAQIOQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S/c1-9-8-14-12(16)15(9)7-6-10-2-4-11(13)5-3-10/h2-5,8H,6-7H2,1H3,(H,14,16).
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione?
3-[2-(4-chlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione has a molecular weight of 252.77 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81334823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).