2-(3,4-dimethoxyphenyl)ethylthiourea

C11H16N2O2S — CID 755596

IUPAC2-(3,4-dimethoxyphenyl)ethylthiourea
SMILESCOc1ccc(CCNC(N)=S)cc1OC
InChIInChI=1S/C11H16N2O2S/c1-14-9-4-3-8(7-10(9)15-2)5-6-13-11(12)16/h3-4,7H,5-6H2,1-2H3,(H3,12,13,16)
InChIKeyUIALTAQYDZYYSG-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.08
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)ethylthiourea

2-(3,4-dimethoxyphenyl)ethylthiourea (PubChem CID 755596) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethylthiourea.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethylthiourea
PubChem CID755596
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name2-(3,4-dimethoxyphenyl)ethylthiourea
SMILESCOc1ccc(CCNC(N)=S)cc1OC
InChIInChI=1S/C11H16N2O2S/c1-14-9-4-3-8(7-10(9)15-2)5-6-13-11(12)16/h3-4,7H,5-6H2,1-2H3,(H3,12,13,16)
InChIKeyUIALTAQYDZYYSG-UHFFFAOYSA-N
XLogP1.08
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.08
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

Homoveratrylamine
CID 8421
N-Methylhomoveratrylamine
CID 77039
N-Acetyl-3,4-dimethoxyphenethylamine
CID 80465
(+-)-3,4-Dimethoxyamphetamine
CID 8423
Homarylamine
CID 10776
N-Methylmescaline
CID 138365
Edma
CID 24257269
Homoveratrylamine hydrochloride
CID 71555
3,4-dimethoxy-N-methylphenethylamine hydrochloride
CID 197910
N-(2-(3,4-Dimethoxyphenyl)ethyl)urea
CID 95288
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine
CID 6438383
1-[3-(4-Hydroxy-3-methoxyphenyl)propyl]-1,3-bis(2-phenylethyl)thiourea
CID 10160987

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethylthiourea?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethylthiourea (CID 755596) is 2-(3,4-dimethoxyphenyl)ethylthiourea.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethylthiourea?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethylthiourea is COc1ccc(CCNC(N)=S)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethylthiourea?
The InChIKey is UIALTAQYDZYYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-14-9-4-3-8(7-10(9)15-2)5-6-13-11(12)16/h3-4,7H,5-6H2,1-2H3,(H3,12,13,16).
What are the key properties of 2-(3,4-dimethoxyphenyl)ethylthiourea?
2-(3,4-dimethoxyphenyl)ethylthiourea has a molecular weight of 240.33 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethylthiourea is sourced from PubChem (CID 755596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).