3-(4-chlorophenyl)-1H-imidazole-2-thione

C9H7ClN2S — CID 737890

IUPAC3-(4-chlorophenyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1-c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN2S/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h1-6H,(H,11,13)
InChIKeyQJWMVYCYPCPSKK-UHFFFAOYSA-N
MW210.69 g/mol
LogP3.19
Rot. Bonds1

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

3-(4-chlorophenyl)-1H-imidazole-2-thione (PubChem CID 737890) has the molecular formula C9H7ClN2S and a molecular weight of 210.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1H-imidazole-2-thione
PubChem CID737890
Molecular FormulaC9H7ClN2S
Molecular Weight210.69 g/mol
Exact Mass210.00
IUPAC Name3-(4-chlorophenyl)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1-c1ccc(Cl)cc1
InChIInChI=1S/C9H7ClN2S/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h1-6H,(H,11,13)
InChIKeyQJWMVYCYPCPSKK-UHFFFAOYSA-N
XLogP3.19
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.69
LogP ≤ 53.19
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-(4-chlorophenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4-chlorophenyl)-1H-imidazole-2-thione (CID 737890) is 3-(4-chlorophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-chlorophenyl)-1H-imidazole-2-thione is S=c1[nH]ccn1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1H-imidazole-2-thione?
The InChIKey is QJWMVYCYPCPSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2S/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h1-6H,(H,11,13).
What are the key properties of 3-(4-chlorophenyl)-1H-imidazole-2-thione?
3-(4-chlorophenyl)-1H-imidazole-2-thione has a molecular weight of 210.69 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 737890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).