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

C11H12ClN3S — CID 3006086

IUPAC3-(3-chloroanilino)-4,5-dimethyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2cccc(Cl)c2)c1C
InChIInChI=1S/C11H12ClN3S/c1-7-8(2)15(11(16)13-7)14-10-5-3-4-9(12)6-10/h3-6,14H,1-2H3,(H,13,16)
InChIKeyCKVCXXTZPAZOAY-UHFFFAOYSA-N
MW253.76 g/mol
LogP3.69
Rot. Bonds2

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

3-(3-chloroanilino)-4,5-dimethyl-1H-imidazole-2-thione (PubChem CID 3006086) has the molecular formula C11H12ClN3S and a molecular weight of 253.76 g/mol. Its IUPAC name is 3-(3-chloroanilino)-4,5-dimethyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-chloroanilino)-4,5-dimethyl-1H-imidazole-2-thione
PubChem CID3006086
Molecular FormulaC11H12ClN3S
Molecular Weight253.76 g/mol
Exact Mass253.04
IUPAC Name3-(3-chloroanilino)-4,5-dimethyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2cccc(Cl)c2)c1C
InChIInChI=1S/C11H12ClN3S/c1-7-8(2)15(11(16)13-7)14-10-5-3-4-9(12)6-10/h3-6,14H,1-2H3,(H,13,16)
InChIKeyCKVCXXTZPAZOAY-UHFFFAOYSA-N
XLogP3.69
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.76
LogP ≤ 53.69
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

4-(3-Chlorophenyl)thiosemicarbazide
CID 707050
((3-Chlorophenyl)amino)thiourea
CID 3584968
(Aminomethylamino)((4-chlorophenyl)amino)methane-1-thione
CID 2060916
N1-(3-chlorophenyl)-2,2-dimethylhydrazine-1-carbothioamide
CID 2731351
3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
CID 3006070
1-Anilino-4,5-dimethyl-imidazole-2-thiol
CID 3006087
2-(4-Chlorophenyl)-5-ethyl-5-methyl-2,5-dihydro-1H-1,2,4-triazole-3-thiol
CID 2936538
1-(3-Chloroanilino)-3-cyclohexylthiourea
CID 2422676
1-(3-Chloroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006067
1-(2-Chloroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006068
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroanilino)-4,5-dimethyl-1H-imidazole-2-thione?
The IUPAC name of 3-(3-chloroanilino)-4,5-dimethyl-1H-imidazole-2-thione (CID 3006086) is 3-(3-chloroanilino)-4,5-dimethyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-chloroanilino)-4,5-dimethyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-chloroanilino)-4,5-dimethyl-1H-imidazole-2-thione is Cc1[nH]c(=S)n(Nc2cccc(Cl)c2)c1C.
What is the InChIKey of 3-(3-chloroanilino)-4,5-dimethyl-1H-imidazole-2-thione?
The InChIKey is CKVCXXTZPAZOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3S/c1-7-8(2)15(11(16)13-7)14-10-5-3-4-9(12)6-10/h3-6,14H,1-2H3,(H,13,16).
What are the key properties of 3-(3-chloroanilino)-4,5-dimethyl-1H-imidazole-2-thione?
3-(3-chloroanilino)-4,5-dimethyl-1H-imidazole-2-thione has a molecular weight of 253.76 g/mol, XLogP of 3.69, 2 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-dimethyl-1H-imidazole-2-thione is sourced from PubChem (CID 3006086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).