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

C12H18N2O2S — CID 867843

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C12H18N2O2S/c1-13-12(17)14-7-6-9-4-5-10(15-2)11(8-9)16-3/h4-5,8H,6-7H2,1-3H3,(H2,13,14,17)
InChIKeyQRFSRFBOYSJOPH-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.34
Rot. Bonds5

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylthiourea (PubChem CID 867843) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylthiourea
PubChem CID867843
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C12H18N2O2S/c1-13-12(17)14-7-6-9-4-5-10(15-2)11(8-9)16-3/h4-5,8H,6-7H2,1-3H3,(H2,13,14,17)
InChIKeyQRFSRFBOYSJOPH-UHFFFAOYSA-N
XLogP1.34
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.34
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-(3,4-dimethoxyphenyl)ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylthiourea (CID 867843) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylthiourea is CNC(=S)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylthiourea?
The InChIKey is QRFSRFBOYSJOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-13-12(17)14-7-6-9-4-5-10(15-2)11(8-9)16-3/h4-5,8H,6-7H2,1-3H3,(H2,13,14,17).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylthiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylthiourea has a molecular weight of 254.35 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylthiourea is sourced from PubChem (CID 867843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).