3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea

C24H32N2O5S — CID 4053042

IUPAC3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCCOc1ccccc1NC(=S)N(Cc1cc(OC)c(OC)c(OC)c1)CC1CCCO1
InChIInChI=1S/C24H32N2O5S/c1-5-30-20-11-7-6-10-19(20)25-24(32)26(16-18-9-8-12-31-18)15-17-13-21(27-2)23(29-4)22(14-17)28-3/h6-7,10-11,13-14,18H,5,8-9,12,15-16H2,1-4H3,(H,25,32)
InChIKeyNVCWMVBWRTYRES-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.49
Rot. Bonds10

About 3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea

3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 4053042) has the molecular formula C24H32N2O5S and a molecular weight of 460.60 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID4053042
Molecular FormulaC24H32N2O5S
Molecular Weight460.60 g/mol
Exact Mass460.20
IUPAC Name3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCCOc1ccccc1NC(=S)N(Cc1cc(OC)c(OC)c(OC)c1)CC1CCCO1
InChIInChI=1S/C24H32N2O5S/c1-5-30-20-11-7-6-10-19(20)25-24(32)26(16-18-9-8-12-31-18)15-17-13-21(27-2)23(29-4)22(14-17)28-3/h6-7,10-11,13-14,18H,5,8-9,12,15-16H2,1-4H3,(H,25,32)
InChIKeyNVCWMVBWRTYRES-UHFFFAOYSA-N
XLogP4.49
TPSA61.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]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-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 4079700
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40603116
1-[(2,3-dimethoxyphenyl)methyl]-3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 4613982
1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 4163551
3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4249851
1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 5045871
3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17369615
2-[bis[[(2S)-oxolan-2-yl]methyl]amino]-N-(2-ethoxyphenyl)acetamide
CID 51952595
3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 17369616
3-(4-chloro-2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40608397
3-(2-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1374717
1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 40626663

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 4053042) is 3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is CCOc1ccccc1NC(=S)N(Cc1cc(OC)c(OC)c(OC)c1)CC1CCCO1.
What is the InChIKey of 3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is NVCWMVBWRTYRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S/c1-5-30-20-11-7-6-10-19(20)25-24(32)26(16-18-9-8-12-31-18)15-17-13-21(27-2)23(29-4)22(14-17)28-3/h6-7,10-11,13-14,18H,5,8-9,12,15-16H2,1-4H3,(H,25,32).
What are the key properties of 3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 460.60 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 4053042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).