1-(2-chlorophenyl)-3-[(4-chlorophenyl)methyl]thiourea

C14H12Cl2N2S — CID 883292

IUPAC1-(2-chlorophenyl)-3-[(4-chlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)cc1)Nc1ccccc1Cl
InChIInChI=1S/C14H12Cl2N2S/c15-11-7-5-10(6-8-11)9-17-14(19)18-13-4-2-1-3-12(13)16/h1-8H,9H2,(H2,17,18,19)
InChIKeyMHZJVESQDAZXNX-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.48
Rot. Bonds3

About 1-(2-chlorophenyl)-3-[(4-chlorophenyl)methyl]thiourea

1-(2-chlorophenyl)-3-[(4-chlorophenyl)methyl]thiourea (PubChem CID 883292) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(4-chlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(4-chlorophenyl)methyl]thiourea
PubChem CID883292
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name1-(2-chlorophenyl)-3-[(4-chlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)cc1)Nc1ccccc1Cl
InChIInChI=1S/C14H12Cl2N2S/c15-11-7-5-10(6-8-11)9-17-14(19)18-13-4-2-1-3-12(13)16/h1-8H,9H2,(H2,17,18,19)
InChIKeyMHZJVESQDAZXNX-UHFFFAOYSA-N
XLogP4.48
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 54.48
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

N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
N-(4-Chlorobenzyl)-N'-phenylurea
CID 4150009
1-(4-Chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
1-Benzyl-3-(2,5-dichlorophenyl)urea
CID 234245
1-Benzyl-3-phenyl-2-thiourea
CID 668300
1-(3-Chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 977015
1-(3-Chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 899244
N-(2,6-dichlorophenyl)-N'-phenethylthiourea
CID 2826665
1-(4-Chlorophenyl)-3-(2-phenylethyl)thiourea
CID 878760
1-(2-Chlorophenyl)-3-phenyl-2-thiourea
CID 698358
1-Benzyl-3-(2-chlorophenyl)urea
CID 5129458
3-(2-Chloro-6-methylphenyl)-1-[1,2-di(phenyl)ethyl]thiourea
CID 2725220

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(4-chlorophenyl)methyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(4-chlorophenyl)methyl]thiourea (CID 883292) is 1-(2-chlorophenyl)-3-[(4-chlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(4-chlorophenyl)methyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(4-chlorophenyl)methyl]thiourea is S=C(NCc1ccc(Cl)cc1)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(4-chlorophenyl)methyl]thiourea?
The InChIKey is MHZJVESQDAZXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c15-11-7-5-10(6-8-11)9-17-14(19)18-13-4-2-1-3-12(13)16/h1-8H,9H2,(H2,17,18,19).
What are the key properties of 1-(2-chlorophenyl)-3-[(4-chlorophenyl)methyl]thiourea?
1-(2-chlorophenyl)-3-[(4-chlorophenyl)methyl]thiourea has a molecular weight of 311.24 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(4-chlorophenyl)methyl]thiourea is sourced from PubChem (CID 883292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).