1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea

C17H19ClN2O2S — CID 1323882

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C17H19ClN2O2S/c1-21-14-7-8-15(16(11-14)22-2)20-17(23)19-10-9-12-3-5-13(18)6-4-12/h3-8,11H,9-10H2,1-2H3,(H2,19,20,23)
InChIKeyXKXJKDATLXTVCT-UHFFFAOYSA-N
MW350.87 g/mol
LogP3.89
Rot. Bonds6

About 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea

1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 1323882) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID1323882
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C17H19ClN2O2S/c1-21-14-7-8-15(16(11-14)22-2)20-17(23)19-10-9-12-3-5-13(18)6-4-12/h3-8,11H,9-10H2,1-2H3,(H2,19,20,23)
InChIKeyXKXJKDATLXTVCT-UHFFFAOYSA-N
XLogP3.89
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea (CID 1323882) is 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NCCc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is XKXJKDATLXTVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/c1-21-14-7-8-15(16(11-14)22-2)20-17(23)19-10-9-12-3-5-13(18)6-4-12/h3-8,11H,9-10H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea?
1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 350.87 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 1323882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).