3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea

C24H33N3O3S — CID 28702420

IUPAC3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea
SMILESCCOc1ccc(CCNC(=S)N(Cc2ccccn2)C[C@H]2CCCO2)cc1OCC
InChIInChI=1S/C24H33N3O3S/c1-3-28-22-11-10-19(16-23(22)29-4-2)12-14-26-24(31)27(18-21-9-7-15-30-21)17-20-8-5-6-13-25-20/h5-6,8,10-11,13,16,21H,3-4,7,9,12,14-15,17-18H2,1-2H3,(H,26,31)/t21-/m1/s1
InChIKeyJHWZDYAZZDTECK-OAQYLSRUSA-N
MW443.61 g/mol
LogP3.98
Rot. Bonds11

About 3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea

3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 28702420) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is 3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea
PubChem CID28702420
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea
SMILESCCOc1ccc(CCNC(=S)N(Cc2ccccn2)C[C@H]2CCCO2)cc1OCC
InChIInChI=1S/C24H33N3O3S/c1-3-28-22-11-10-19(16-23(22)29-4-2)12-14-26-24(31)27(18-21-9-7-15-30-21)17-20-8-5-6-13-25-20/h5-6,8,10-11,13,16,21H,3-4,7,9,12,14-15,17-18H2,1-2H3,(H,26,31)/t21-/m1/s1
InChIKeyJHWZDYAZZDTECK-OAQYLSRUSA-N
XLogP3.98
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)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

1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
CID 17368862
3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17369668
3-(4-chloro-3-methylphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17387841
1,1-dibenzyl-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
CID 4135206
3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17369615
3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5046836
2-ethyl-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
CID 95129192
N-[(6-ethoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 43818156
6-methyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]-N-(pyridin-2-ylmethyl)pyran-2-carboxamide
CID 99953564
3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 4053042
3-(2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 131912029
N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 144767444

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea (CID 28702420) is 3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea is CCOc1ccc(CCNC(=S)N(Cc2ccccn2)C[C@H]2CCCO2)cc1OCC.
What is the InChIKey of 3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is JHWZDYAZZDTECK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-3-28-22-11-10-19(16-23(22)29-4-2)12-14-26-24(31)27(18-21-9-7-15-30-21)17-20-8-5-6-13-25-20/h5-6,8,10-11,13,16,21H,3-4,7,9,12,14-15,17-18H2,1-2H3,(H,26,31)/t21-/m1/s1.
What are the key properties of 3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea?
3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 443.61 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 28702420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).