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

C12H13ClN2OS — CID 66147192

IUPAC3-[1-(4-chlorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCC(c1ccc(Cl)cc1)n1c(CO)c[nH]c1=S
InChIInChI=1S/C12H13ClN2OS/c1-8(9-2-4-10(13)5-3-9)15-11(7-16)6-14-12(15)17/h2-6,8,16H,7H2,1H3,(H,14,17)
InChIKeyVPYXUSJUBSGJJT-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.30
Rot. Bonds3

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

3-[1-(4-chlorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66147192) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66147192
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name3-[1-(4-chlorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCC(c1ccc(Cl)cc1)n1c(CO)c[nH]c1=S
InChIInChI=1S/C12H13ClN2OS/c1-8(9-2-4-10(13)5-3-9)15-11(7-16)6-14-12(15)17/h2-6,8,16H,7H2,1H3,(H,14,17)
InChIKeyVPYXUSJUBSGJJT-UHFFFAOYSA-N
XLogP3.30
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.30
H-Bond Donors ≤ 52
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 3-[1-(4-chlorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-[1-(4-chlorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66147192) is 3-[1-(4-chlorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-[1-(4-chlorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-[1-(4-chlorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione is CC(c1ccc(Cl)cc1)n1c(CO)c[nH]c1=S.
What is the InChIKey of 3-[1-(4-chlorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is VPYXUSJUBSGJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-8(9-2-4-10(13)5-3-9)15-11(7-16)6-14-12(15)17/h2-6,8,16H,7H2,1H3,(H,14,17).
What are the key properties of 3-[1-(4-chlorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-[1-(4-chlorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 268.77 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66147192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).