1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea

C23H30N2O4S — CID 4613982

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2cccc(OC)c2OC)CC2CCCO2)cc1
InChIInChI=1S/C23H30N2O4S/c1-4-28-19-12-10-18(11-13-19)24-23(30)25(16-20-8-6-14-29-20)15-17-7-5-9-21(26-2)22(17)27-3/h5,7,9-13,20H,4,6,8,14-16H2,1-3H3,(H,24,30)
InChIKeyVUPWQGMUUWLOAA-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.48
Rot. Bonds9

About 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea

1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 4613982) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea
PubChem CID4613982
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)N(Cc2cccc(OC)c2OC)CC2CCCO2)cc1
InChIInChI=1S/C23H30N2O4S/c1-4-28-19-12-10-18(11-13-19)24-23(30)25(16-20-8-6-14-29-20)15-17-7-5-9-21(26-2)22(17)27-3/h5,7,9-13,20H,4,6,8,14-16H2,1-3H3,(H,24,30)
InChIKeyVUPWQGMUUWLOAA-UHFFFAOYSA-N
XLogP4.48
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-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

3-(4-ethoxyphenyl)-1-[(2-methylphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3276529
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40603116
3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 4079700
3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4189835
1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 40626663
4-ethoxy-N-[(2-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55968249
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4988126
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137375
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137373
3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 4053042
3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5046836

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea (CID 4613982) is 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea is CCOc1ccc(NC(=S)N(Cc2cccc(OC)c2OC)CC2CCCO2)cc1.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is VUPWQGMUUWLOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-4-28-19-12-10-18(11-13-19)24-23(30)25(16-20-8-6-14-29-20)15-17-7-5-9-21(26-2)22(17)27-3/h5,7,9-13,20H,4,6,8,14-16H2,1-3H3,(H,24,30).
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea?
1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 430.57 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4613982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).