3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

C21H26N2O3S — CID 4105893

IUPAC3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2cccc(OC)c2)CC2CCCO2)cc1
InChIInChI=1S/C21H26N2O3S/c1-24-18-10-8-17(9-11-18)22-21(27)23(15-20-7-4-12-26-20)14-16-5-3-6-19(13-16)25-2/h3,5-6,8-11,13,20H,4,7,12,14-15H2,1-2H3,(H,22,27)
InChIKeyBNEVXLZAALDYAT-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.08
Rot. Bonds7

About 3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 4105893) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
PubChem CID4105893
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2cccc(OC)c2)CC2CCCO2)cc1
InChIInChI=1S/C21H26N2O3S/c1-24-18-10-8-17(9-11-18)22-21(27)23(15-20-7-4-12-26-20)14-16-5-3-6-19(13-16)25-2/h3,5-6,8-11,13,20H,4,7,12,14-15H2,1-2H3,(H,22,27)
InChIKeyBNEVXLZAALDYAT-UHFFFAOYSA-N
XLogP4.08
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40560236
3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17065543
3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4522378
1-[(2,5-dimethoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 40626663
3-(4-ethoxyphenyl)-1-[(3-fluorophenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4189835
3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5046836
3-(4-bromophenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4988126
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 92965191
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137598
3-(4-methoxyphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374913
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137590
3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4249851

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (CID 4105893) is 3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is COc1ccc(NC(=S)N(Cc2cccc(OC)c2)CC2CCCO2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is BNEVXLZAALDYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-24-18-10-8-17(9-11-18)22-21(27)23(15-20-7-4-12-26-20)14-16-5-3-6-19(13-16)25-2/h3,5-6,8-11,13,20H,4,7,12,14-15H2,1-2H3,(H,22,27).
What are the key properties of 3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 386.52 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4105893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).