3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione

C16H15N3S — CID 3006078

IUPAC3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione
SMILESCC1=C(N(C(=S)N1)NC2=CC=CC=C2)C3=CC=CC=C3
InChIInChI=1S/C16H15N3S/c1-12-15(13-8-4-2-5-9-13)19(16(20)17-12)18-14-10-6-3-7-11-14/h2-11,18H,1H3,(H,17,20)
InChIKeyQVTOWPPLGBQSQC-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.80
Rot. Bonds3

About 3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione

3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione (PubChem CID 3006078) has the molecular formula C16H15N3S and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione
PubChem CID3006078
Molecular FormulaC16H15N3S
Molecular Weight281.40 g/mol
Exact Mass281.10
IUPAC Name3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione
SMILESCC1=C(N(C(=S)N1)NC2=CC=CC=C2)C3=CC=CC=C3
InChIInChI=1S/C16H15N3S/c1-12-15(13-8-4-2-5-9-13)19(16(20)17-12)18-14-10-6-3-7-11-14/h2-11,18H,1H3,(H,17,20)
InChIKeyQVTOWPPLGBQSQC-UHFFFAOYSA-N
XLogP3.80
TPSA59.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity393

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-anilino-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-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione (CID 3006078) is 3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione is CC1=C(N(C(=S)N1)NC2=CC=CC=C2)C3=CC=CC=C3.
What is the InChIKey of 3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione?
The InChIKey is QVTOWPPLGBQSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-12-15(13-8-4-2-5-9-13)19(16(20)17-12)18-14-10-6-3-7-11-14/h2-11,18H,1H3,(H,17,20).
What are the key properties of 3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione?
3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione has a molecular weight of 281.40 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 3006078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).