1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea

C20H26N2O2S — CID 100614832

IUPAC1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
SMILESCCOc1ccc(NC(=S)NCCCc2ccccc2OCC)cc1
InChIInChI=1S/C20H26N2O2S/c1-3-23-18-13-11-17(12-14-18)22-20(25)21-15-7-9-16-8-5-6-10-19(16)24-4-2/h5-6,8,10-14H,3-4,7,9,15H2,1-2H3,(H2,21,22,25)
InChIKeyUGQYOTBAWRDWCW-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.40
Rot. Bonds9

About 1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea

1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea (PubChem CID 100614832) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
PubChem CID100614832
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
SMILESCCOc1ccc(NC(=S)NCCCc2ccccc2OCC)cc1
InChIInChI=1S/C20H26N2O2S/c1-3-23-18-13-11-17(12-14-18)22-20(25)21-15-7-9-16-8-5-6-10-19(16)24-4-2/h5-6,8,10-14H,3-4,7,9,15H2,1-2H3,(H2,21,22,25)
InChIKeyUGQYOTBAWRDWCW-UHFFFAOYSA-N
XLogP4.40
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-ethoxyphenyl)propyl]-3-(4-ethylphenyl)thiourea
CID 100614936
1-(4-ethoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 8658273
1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
1-(3-chloro-4-fluorophenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615226
1-(1,3-benzodioxol-5-yl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100615004
1-(2,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614857
1-[3-(2-ethoxyphenyl)propyl]-3-(2-fluorophenyl)thiourea
CID 100614954
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea
CID 100674620
1-(4-ethoxyphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620160
1-(4-ethoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 8627793
1-(4-ethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8620154

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea (CID 100614832) is 1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea is CCOc1ccc(NC(=S)NCCCc2ccccc2OCC)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea?
The InChIKey is UGQYOTBAWRDWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-3-23-18-13-11-17(12-14-18)22-20(25)21-15-7-9-16-8-5-6-10-19(16)24-4-2/h5-6,8,10-14H,3-4,7,9,15H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea?
1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea has a molecular weight of 358.51 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea is sourced from PubChem (CID 100614832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).