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

C13H20N2O2S — CID 2731062

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dimethylthiourea
SMILESCOc1ccc(CCNC(=S)N(C)C)cc1OC
InChIInChI=1S/C13H20N2O2S/c1-15(2)13(18)14-8-7-10-5-6-11(16-3)12(9-10)17-4/h5-6,9H,7-8H2,1-4H3,(H,14,18)
InChIKeyMNAYFOKNPTZUNC-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.68
Rot. Bonds5

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

3-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dimethylthiourea (PubChem CID 2731062) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dimethylthiourea
PubChem CID2731062
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dimethylthiourea
SMILESCOc1ccc(CCNC(=S)N(C)C)cc1OC
InChIInChI=1S/C13H20N2O2S/c1-15(2)13(18)14-8-7-10-5-6-11(16-3)12(9-10)17-4/h5-6,9H,7-8H2,1-4H3,(H,14,18)
InChIKeyMNAYFOKNPTZUNC-UHFFFAOYSA-N
XLogP1.68
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
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 3-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dimethylthiourea?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dimethylthiourea (CID 2731062) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dimethylthiourea?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dimethylthiourea is COc1ccc(CCNC(=S)N(C)C)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dimethylthiourea?
The InChIKey is MNAYFOKNPTZUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-15(2)13(18)14-8-7-10-5-6-11(16-3)12(9-10)17-4/h5-6,9H,7-8H2,1-4H3,(H,14,18).
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dimethylthiourea?
3-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dimethylthiourea has a molecular weight of 268.38 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-1,1-dimethylthiourea is sourced from PubChem (CID 2731062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).