1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea

C14H12Cl2N2S — CID 5017952

IUPAC1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C14H12Cl2N2S/c1-9-5-6-12(8-13(9)16)18-14(19)17-11-4-2-3-10(15)7-11/h2-8H,1H3,(H2,17,18,19)
InChIKeyNJAYAYKUJMXLAK-UHFFFAOYSA-N
MW311.24 g/mol
LogP5.11
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea

1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea (PubChem CID 5017952) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
PubChem CID5017952
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C14H12Cl2N2S/c1-9-5-6-12(8-13(9)16)18-14(19)17-11-4-2-3-10(15)7-11/h2-8H,1H3,(H2,17,18,19)
InChIKeyNJAYAYKUJMXLAK-UHFFFAOYSA-N
XLogP5.11
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.24
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide
CID 53489414
1-(3-chloro-4-methoxyphenyl)-3-(3-chlorophenyl)thiourea
CID 19677525
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-[(4-chloro-2-methylphenyl)methyl]-3-(3-chlorophenyl)thiourea
CID 3859229
1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679918
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-4-methylphenyl)thiourea
CID 53489418
1-(3-chlorophenyl)-3-(2-fluoro-5-methylphenyl)thiourea
CID 19687203
1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2212502
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 19649646

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea (CID 5017952) is 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea is Cc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea?
The InChIKey is NJAYAYKUJMXLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c1-9-5-6-12(8-13(9)16)18-14(19)17-11-4-2-3-10(15)7-11/h2-8H,1H3,(H2,17,18,19).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea?
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea has a molecular weight of 311.24 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 5017952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).