3-(4-chloroanilino)-1H-imidazole-2-thione

C9H8ClN3S — CID 14922141

IUPAC3-(4-chloroanilino)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Nc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN3S/c10-7-1-3-8(4-2-7)12-13-6-5-11-9(13)14/h1-6,12H,(H,11,14)
InChIKeyJMQAUCMNHHINPS-UHFFFAOYSA-N
MW225.70 g/mol
LogP3.07
Rot. Bonds2

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

3-(4-chloroanilino)-1H-imidazole-2-thione (PubChem CID 14922141) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-chloroanilino)-1H-imidazole-2-thione
PubChem CID14922141
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name3-(4-chloroanilino)-1H-imidazole-2-thione
SMILESS=c1[nH]ccn1Nc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN3S/c10-7-1-3-8(4-2-7)12-13-6-5-11-9(13)14/h1-6,12H,(H,11,14)
InChIKeyJMQAUCMNHHINPS-UHFFFAOYSA-N
XLogP3.07
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 53.07
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

(Aminomethylamino)((4-chlorophenyl)amino)methane-1-thione
CID 2060916
1-(3-Chloroanilino)-4,5,6,7-tetrahydrobenzimidazole-2-thiol
CID 3006077
1-(3-Chloroanilino)-4,5-dimethyl-imidazole-2-thiol
CID 3006086
2-(4-Chlorophenyl)-5-ethyl-5-methyl-2,5-dihydro-1H-1,2,4-triazole-3-thiol
CID 2936538
1-Butyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350012
1-(3-Chloroanilino)-3-cyclohexylthiourea
CID 2422676
Hydrazinecarbothioamide, N-(4-chlorophenyl)-2-methyl-
CID 2731358
N-(4-chlorophenyl)-2,2-dimethylhydrazinecarbothioamide
CID 838383
2-(4-Chlorophenyl)-5,5-diethyl-1,2,4-triazolidine-3-thione
CID 749612
2-(4-Chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione
CID 13258079
1-Butyl-2-(4-chlorophenyl)-5,5-dimethyl-1,2,4-triazolidine-3-thione
CID 134133943
2-(4-Chlorophenyl)-1,5,5-trimethyl-1,2,4-triazolidine-3-thione
CID 134151970

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1H-imidazole-2-thione?
The IUPAC name of 3-(4-chloroanilino)-1H-imidazole-2-thione (CID 14922141) is 3-(4-chloroanilino)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-chloroanilino)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-chloroanilino)-1H-imidazole-2-thione is S=c1[nH]ccn1Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloroanilino)-1H-imidazole-2-thione?
The InChIKey is JMQAUCMNHHINPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c10-7-1-3-8(4-2-7)12-13-6-5-11-9(13)14/h1-6,12H,(H,11,14).
What are the key properties of 3-(4-chloroanilino)-1H-imidazole-2-thione?
3-(4-chloroanilino)-1H-imidazole-2-thione has a molecular weight of 225.70 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1H-imidazole-2-thione is sourced from PubChem (CID 14922141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).