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

C12H11ClN2S — CID 2106915

IUPAC4-(4-chlorophenyl)-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(-c2ccc(Cl)cc2)c[nH]c1=S
InChIInChI=1S/C12H11ClN2S/c1-2-7-15-11(8-14-12(15)16)9-3-5-10(13)6-4-9/h2-6,8H,1,7H2,(H,14,16)
InChIKeyRVZDYGLPPSNPAP-UHFFFAOYSA-N
MW250.75 g/mol
LogP4.05
Rot. Bonds3

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

4-(4-chlorophenyl)-3-prop-2-enyl-1H-imidazole-2-thione (PubChem CID 2106915) has the molecular formula C12H11ClN2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-prop-2-enyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-prop-2-enyl-1H-imidazole-2-thione
PubChem CID2106915
Molecular FormulaC12H11ClN2S
Molecular Weight250.75 g/mol
Exact Mass250.03
IUPAC Name4-(4-chlorophenyl)-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(-c2ccc(Cl)cc2)c[nH]c1=S
InChIInChI=1S/C12H11ClN2S/c1-2-7-15-11(8-14-12(15)16)9-3-5-10(13)6-4-9/h2-6,8H,1,7H2,(H,14,16)
InChIKeyRVZDYGLPPSNPAP-UHFFFAOYSA-N
XLogP4.05
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-prop-2-enyl-1H-imidazole-2-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-prop-2-enyl-1H-imidazole-2-thione (CID 2106915) is 4-(4-chlorophenyl)-3-prop-2-enyl-1H-imidazole-2-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-prop-2-enyl-1H-imidazole-2-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-prop-2-enyl-1H-imidazole-2-thione is C=CCn1c(-c2ccc(Cl)cc2)c[nH]c1=S.
What is the InChIKey of 4-(4-chlorophenyl)-3-prop-2-enyl-1H-imidazole-2-thione?
The InChIKey is RVZDYGLPPSNPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S/c1-2-7-15-11(8-14-12(15)16)9-3-5-10(13)6-4-9/h2-6,8H,1,7H2,(H,14,16).
What are the key properties of 4-(4-chlorophenyl)-3-prop-2-enyl-1H-imidazole-2-thione?
4-(4-chlorophenyl)-3-prop-2-enyl-1H-imidazole-2-thione has a molecular weight of 250.75 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-prop-2-enyl-1H-imidazole-2-thione is sourced from PubChem (CID 2106915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).