5-(3,4-dimethylphenyl)-3-phenyl-1H-imidazole-2-thione

C17H16N2S — CID 3853692

IUPAC5-(3,4-dimethylphenyl)-3-phenyl-1H-imidazole-2-thione
SMILESCc1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1C
InChIInChI=1S/C17H16N2S/c1-12-8-9-14(10-13(12)2)16-11-19(17(20)18-16)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,18,20)
InChIKeyUXIXDRDSHJKFSV-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.82
Rot. Bonds2

About 5-(3,4-dimethylphenyl)-3-phenyl-1H-imidazole-2-thione

5-(3,4-dimethylphenyl)-3-phenyl-1H-imidazole-2-thione (PubChem CID 3853692) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-3-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-3-phenyl-1H-imidazole-2-thione
PubChem CID3853692
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name5-(3,4-dimethylphenyl)-3-phenyl-1H-imidazole-2-thione
SMILESCc1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1C
InChIInChI=1S/C17H16N2S/c1-12-8-9-14(10-13(12)2)16-11-19(17(20)18-16)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,18,20)
InChIKeyUXIXDRDSHJKFSV-UHFFFAOYSA-N
XLogP4.82
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
Krm-iii
CID 736689
1,5-diphenyl-1H-imidazole-2-thiol
CID 807871
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
1-(4-Aminophenyl)-4-phenyl-1H-imidazole-2-thiol
CID 853539
1-Benzyl-3-phenyl-2-thiourea
CID 668300
1-Benzyl-3-(2,5-dimethylphenyl)thiourea
CID 820144
N'-(3,4-dimethylphenyl)-N,N-dimethylthiourea
CID 2731044
1-Benzyl-3-(2,4-dimethyl-phenyl)-thiourea
CID 765098
1-(2,3-Dimethylphenyl)-3-(4-fluorobenzyl)thiourea
CID 799729
1-(2,3-Dimethylphenyl)-3-(2-phenylethyl)thiourea
CID 800320
1-Benzyl-3-(3,4-dimethylphenyl)thiourea
CID 820146

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-3-phenyl-1H-imidazole-2-thione?
The IUPAC name of 5-(3,4-dimethylphenyl)-3-phenyl-1H-imidazole-2-thione (CID 3853692) is 5-(3,4-dimethylphenyl)-3-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-3-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 5-(3,4-dimethylphenyl)-3-phenyl-1H-imidazole-2-thione is Cc1ccc(-c2cn(-c3ccccc3)c(=S)[nH]2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-3-phenyl-1H-imidazole-2-thione?
The InChIKey is UXIXDRDSHJKFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-12-8-9-14(10-13(12)2)16-11-19(17(20)18-16)15-6-4-3-5-7-15/h3-11H,1-2H3,(H,18,20).
What are the key properties of 5-(3,4-dimethylphenyl)-3-phenyl-1H-imidazole-2-thione?
5-(3,4-dimethylphenyl)-3-phenyl-1H-imidazole-2-thione has a molecular weight of 280.40 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-3-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 3853692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).