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

C19H32N2O2S — CID 19651784

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea
SMILESCCCCC(CC)CNC(=S)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H32N2O2S/c1-5-7-8-15(6-2)14-21-19(24)20-12-11-16-9-10-17(22-3)18(13-16)23-4/h9-10,13,15H,5-8,11-12,14H2,1-4H3,(H2,20,21,24)
InChIKeyWRWZVCTYLOATIB-UHFFFAOYSA-N
MW352.54 g/mol
LogP3.93
Rot. Bonds11

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea (PubChem CID 19651784) has the molecular formula C19H32N2O2S and a molecular weight of 352.54 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea
PubChem CID19651784
Molecular FormulaC19H32N2O2S
Molecular Weight352.54 g/mol
Exact Mass352.22
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea
SMILESCCCCC(CC)CNC(=S)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H32N2O2S/c1-5-7-8-15(6-2)14-21-19(24)20-12-11-16-9-10-17(22-3)18(13-16)23-4/h9-10,13,15H,5-8,11-12,14H2,1-4H3,(H2,20,21,24)
InChIKeyWRWZVCTYLOATIB-UHFFFAOYSA-N
XLogP3.93
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide
CID 19187738
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3611991
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-5-hydroxypentanamide
CID 165352389
3-(3,4-dimethoxyphenyl)-N-(2-ethylhexyl)prop-2-enamide
CID 3881543
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methylpropyl)oxamide
CID 3102524
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea
CID 19687038
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 2954103
3-ethoxy-N-(2-ethylhexyl)-4-methoxybenzamide
CID 134016715

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea (CID 19651784) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea is CCCCC(CC)CNC(=S)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea?
The InChIKey is WRWZVCTYLOATIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2S/c1-5-7-8-15(6-2)14-21-19(24)20-12-11-16-9-10-17(22-3)18(13-16)23-4/h9-10,13,15H,5-8,11-12,14H2,1-4H3,(H2,20,21,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea has a molecular weight of 352.54 g/mol, XLogP of 3.93, 11 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-(2-ethylhexyl)thiourea is sourced from PubChem (CID 19651784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).