1-(2,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea

C17H20N2O2S — CID 2171352

IUPAC1-(2,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
SMILESCOc1ccc(NC(=S)NCCc2ccccc2)c(OC)c1
InChIInChI=1S/C17H20N2O2S/c1-20-14-8-9-15(16(12-14)21-2)19-17(22)18-11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H2,18,19,22)
InChIKeyBOIDYUFUYAGDJV-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.23
Rot. Bonds6

About 1-(2,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea

1-(2,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea (PubChem CID 2171352) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
PubChem CID2171352
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
SMILESCOc1ccc(NC(=S)NCCc2ccccc2)c(OC)c1
InChIInChI=1S/C17H20N2O2S/c1-20-14-8-9-15(16(12-14)21-2)19-17(22)18-11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H2,18,19,22)
InChIKeyBOIDYUFUYAGDJV-UHFFFAOYSA-N
XLogP3.23
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.23
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-dimethoxyphenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea (CID 2171352) is 1-(2,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea is COc1ccc(NC(=S)NCCc2ccccc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is BOIDYUFUYAGDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-20-14-8-9-15(16(12-14)21-2)19-17(22)18-11-10-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea?
1-(2,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea has a molecular weight of 316.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 2171352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).