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

C17H17N3S — CID 3006085

IUPAC5-methyl-3-(3-methylanilino)-4-phenyl-1H-imidazole-2-thione
SMILESCc1cccc(Nn2c(-c3ccccc3)c(C)[nH]c2=S)c1
InChIInChI=1S/C17H17N3S/c1-12-7-6-10-15(11-12)19-20-16(13(2)18-17(20)21)14-8-4-3-5-9-14/h3-11,19H,1-2H3,(H,18,21)
InChIKeyGZIBFKNNCKHPCZ-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.70
Rot. Bonds3

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

5-methyl-3-(3-methylanilino)-4-phenyl-1H-imidazole-2-thione (PubChem CID 3006085) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-methyl-3-(3-methylanilino)-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(3-methylanilino)-4-phenyl-1H-imidazole-2-thione
PubChem CID3006085
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name5-methyl-3-(3-methylanilino)-4-phenyl-1H-imidazole-2-thione
SMILESCc1cccc(Nn2c(-c3ccccc3)c(C)[nH]c2=S)c1
InChIInChI=1S/C17H17N3S/c1-12-7-6-10-15(11-12)19-20-16(13(2)18-17(20)21)14-8-4-3-5-9-14/h3-11,19H,1-2H3,(H,18,21)
InChIKeyGZIBFKNNCKHPCZ-UHFFFAOYSA-N
XLogP4.70
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.70
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 5-methyl-3-(3-methylanilino)-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(3-methylanilino)-4-phenyl-1H-imidazole-2-thione (CID 3006085) is 5-methyl-3-(3-methylanilino)-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(3-methylanilino)-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(3-methylanilino)-4-phenyl-1H-imidazole-2-thione is Cc1cccc(Nn2c(-c3ccccc3)c(C)[nH]c2=S)c1.
What is the InChIKey of 5-methyl-3-(3-methylanilino)-4-phenyl-1H-imidazole-2-thione?
The InChIKey is GZIBFKNNCKHPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-12-7-6-10-15(11-12)19-20-16(13(2)18-17(20)21)14-8-4-3-5-9-14/h3-11,19H,1-2H3,(H,18,21).
What are the key properties of 5-methyl-3-(3-methylanilino)-4-phenyl-1H-imidazole-2-thione?
5-methyl-3-(3-methylanilino)-4-phenyl-1H-imidazole-2-thione has a molecular weight of 295.41 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(3-methylanilino)-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 3006085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).