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

C17H20N2O2S — CID 7738775

IUPAC1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
SMILESCOc1ccc(NC(=S)NCCc2ccccc2)cc1OC
InChIInChI=1S/C17H20N2O2S/c1-20-15-9-8-14(12-16(15)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)
InChIKeyWLCMTKRGRHDNHW-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.23
Rot. Bonds6

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

1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea (PubChem CID 7738775) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
PubChem CID7738775
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
SMILESCOc1ccc(NC(=S)NCCc2ccccc2)cc1OC
InChIInChI=1S/C17H20N2O2S/c1-20-15-9-8-14(12-16(15)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)
InChIKeyWLCMTKRGRHDNHW-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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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 100691949
1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651838
N-(3,4-dimethoxyphenyl)-2,2-dimethyl-N'-(2-phenylethyl)propanediamide
CID 108963883
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 2396035
1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757098
1-N'-(3,4-dimethoxyphenyl)-1-N-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108977169
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100704521
1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
N'-(3,4-dimethoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 7585270

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea (CID 7738775) is 1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea is COc1ccc(NC(=S)NCCc2ccccc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is WLCMTKRGRHDNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-20-15-9-8-14(12-16(15)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-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea?
1-(3,4-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-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 7738775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).