1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea

C16H16Cl2N2S — CID 19649646

IUPAC1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
SMILESCc1ccc(NC(=S)NCCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C16H16Cl2N2S/c1-11-2-7-14(10-15(11)18)20-16(21)19-9-8-12-3-5-13(17)6-4-12/h2-7,10H,8-9H2,1H3,(H2,19,20,21)
InChIKeyPWKUIDWNCLPPNP-UHFFFAOYSA-N
MW339.29 g/mol
LogP4.83
Rot. Bonds4

About 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea (PubChem CID 19649646) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
PubChem CID19649646
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
SMILESCc1ccc(NC(=S)NCCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C16H16Cl2N2S/c1-11-2-7-14(10-15(11)18)20-16(21)19-9-8-12-3-5-13(17)6-4-12/h2-7,10H,8-9H2,1H3,(H2,19,20,21)
InChIKeyPWKUIDWNCLPPNP-UHFFFAOYSA-N
XLogP4.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.83
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-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672727
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649925
1-[2-(4-bromophenyl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 108902232
1-[2-(4-chlorophenyl)ethyl]-3-(2,6-dimethylphenyl)thiourea
CID 23855604
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea
CID 19649987
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652794
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
1-[3-(4-chlorophenyl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100673270
2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 6945123

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea (CID 19649646) is 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea is Cc1ccc(NC(=S)NCCc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea?
The InChIKey is PWKUIDWNCLPPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-11-2-7-14(10-15(11)18)20-16(21)19-9-8-12-3-5-13(17)6-4-12/h2-7,10H,8-9H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea has a molecular weight of 339.29 g/mol, XLogP of 4.83, 4 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-[2-(4-chlorophenyl)ethyl]thiourea is sourced from PubChem (CID 19649646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).