1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea

C22H21ClN2S — CID 2725220

IUPAC1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea
SMILESCc1cccc(Cl)c1NC(=S)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H21ClN2S/c1-16-9-8-14-19(23)21(16)25-22(26)24-20(18-12-6-3-7-13-18)15-17-10-4-2-5-11-17/h2-14,20H,15H2,1H3,(H2,24,25,26)
InChIKeyLHTLPGOZLLOCIS-UHFFFAOYSA-N
MW380.94 g/mol
LogP5.92
Rot. Bonds5

About 1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea

1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea (PubChem CID 2725220) has the molecular formula C22H21ClN2S and a molecular weight of 380.94 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea
PubChem CID2725220
Molecular FormulaC22H21ClN2S
Molecular Weight380.94 g/mol
Exact Mass380.11
IUPAC Name1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea
SMILESCc1cccc(Cl)c1NC(=S)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H21ClN2S/c1-16-9-8-14-19(23)21(16)25-22(26)24-20(18-12-6-3-7-13-18)15-17-10-4-2-5-11-17/h2-14,20H,15H2,1H3,(H2,24,25,26)
InChIKeyLHTLPGOZLLOCIS-UHFFFAOYSA-N
XLogP5.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.94
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 899244
N-(2,6-dichlorophenyl)-N'-phenethylthiourea
CID 2826665
3-(2-Chloro-6-methylphenyl)-1,1-dibenzylurea
CID 311254
1-(4-Chloro-2-methylphenyl)-3-cyclopentylthiourea
CID 799832
N-(2-chloro-4-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 4228306
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117
1-[2-(3-Chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8485697
1-(1,2-Diphenylethyl)-3-(ortho-tolyl)-2-thiourea
CID 5074754
1-[2-(4-Chlorophenyl)ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 2917831
1-[Bis(4-chlorophenyl)methyl]-3-phenylthiourea
CID 11552795
1-(4-Chloro-2-methylphenyl)-3-(2-methylpropyl)thiourea
CID 799307
1-Benzyl-3-(4-chloro-2-methylphenyl)thiourea
CID 800263

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea (CID 2725220) is 1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea is Cc1cccc(Cl)c1NC(=S)NC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea?
The InChIKey is LHTLPGOZLLOCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2S/c1-16-9-8-14-19(23)21(16)25-22(26)24-20(18-12-6-3-7-13-18)15-17-10-4-2-5-11-17/h2-14,20H,15H2,1H3,(H2,24,25,26).
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea?
1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea has a molecular weight of 380.94 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3-(1,2-diphenylethyl)thiourea is sourced from PubChem (CID 2725220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).