3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione

C21H16ClN3S — CID 3006092

IUPAC3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)c(-c2ccccc2)n1Nc1cccc(Cl)c1
InChIInChI=1S/C21H16ClN3S/c22-17-12-7-13-18(14-17)24-25-20(16-10-5-2-6-11-16)19(23-21(25)26)15-8-3-1-4-9-15/h1-14,24H,(H,23,26)
InChIKeyPSPLFGYUQWDYRI-UHFFFAOYSA-N
MW377.90 g/mol
LogP6.41
Rot. Bonds4

About 3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione

3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione (PubChem CID 3006092) has the molecular formula C21H16ClN3S and a molecular weight of 377.90 g/mol. Its IUPAC name is 3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione
PubChem CID3006092
Molecular FormulaC21H16ClN3S
Molecular Weight377.90 g/mol
Exact Mass377.08
IUPAC Name3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)c(-c2ccccc2)n1Nc1cccc(Cl)c1
InChIInChI=1S/C21H16ClN3S/c22-17-12-7-13-18(14-17)24-25-20(16-10-5-2-6-11-16)19(23-21(25)26)15-8-3-1-4-9-15/h1-14,24H,(H,23,26)
InChIKeyPSPLFGYUQWDYRI-UHFFFAOYSA-N
XLogP6.41
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.90
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
CID 2906508
1-(3-Chloroanilino)-3-(3-methylphenyl)thiourea
CID 2429573
3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
CID 3006070
3-anilino-5-methyl-4-phenyl-1H-imidazole-2-thione
CID 3006078
5-(4-Chlorophenyl)-5-ethyl-2-phenyl-1,2,4-triazolidine-3-thione
CID 3291305
1-(3-Chloroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006067
1-(2-Chloroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006068
5-(3-Bromophenyl)-1-(3-chloroanilino)-4-methyl-imidazole-2-thiol
CID 3006071
5-(4-Bromophenyl)-1-(3-chloroanilino)-4-methyl-imidazole-2-thiol
CID 3006072
1-(3-Chloroanilino)-5-(3-chlorophenyl)-4-methyl-imidazole-2-thiol
CID 3006073
1-(3-Chloroanilino)-5-(4-chlorophenyl)-4-methyl-imidazole-2-thiol
CID 3006074
1-(3-Chloroanilino)-5-methyl-4-phenyl-imidazole-2-thiol
CID 3006076

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione (CID 3006092) is 3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione is S=c1[nH]c(-c2ccccc2)c(-c2ccccc2)n1Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione?
The InChIKey is PSPLFGYUQWDYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3S/c22-17-12-7-13-18(14-17)24-25-20(16-10-5-2-6-11-16)19(23-21(25)26)15-8-3-1-4-9-15/h1-14,24H,(H,23,26).
What are the key properties of 3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione?
3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione has a molecular weight of 377.90 g/mol, XLogP of 6.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroanilino)-4,5-diphenyl-1H-imidazole-2-thione is sourced from PubChem (CID 3006092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).