3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione

C17H16ClN3S — CID 3006081

IUPAC3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
SMILESCc1ccc(Nn2c(-c3ccccc3)c(C)[nH]c2=S)cc1Cl
InChIInChI=1S/C17H16ClN3S/c1-11-8-9-14(10-15(11)18)20-21-16(12(2)19-17(21)22)13-6-4-3-5-7-13/h3-10,20H,1-2H3,(H,19,22)
InChIKeyLVIOLGITSFAUGZ-UHFFFAOYSA-N
MW329.86 g/mol
LogP5.36
Rot. Bonds3

About 3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione

3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione (PubChem CID 3006081) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
PubChem CID3006081
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
SMILESCc1ccc(Nn2c(-c3ccccc3)c(C)[nH]c2=S)cc1Cl
InChIInChI=1S/C17H16ClN3S/c1-11-8-9-14(10-15(11)18)20-21-16(12(2)19-17(21)22)13-6-4-3-5-7-13/h3-10,20H,1-2H3,(H,19,22)
InChIKeyLVIOLGITSFAUGZ-UHFFFAOYSA-N
XLogP5.36
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.86
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione (CID 3006081) is 3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione is Cc1ccc(Nn2c(-c3ccccc3)c(C)[nH]c2=S)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
The InChIKey is LVIOLGITSFAUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/c1-11-8-9-14(10-15(11)18)20-21-16(12(2)19-17(21)22)13-6-4-3-5-7-13/h3-10,20H,1-2H3,(H,19,22).
What are the key properties of 3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione?
3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione has a molecular weight of 329.86 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 3006081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).