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

C22H28N2O3S — CID 4249851

IUPAC3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(CN(CC2CCCO2)C(=S)Nc2ccc(C)cc2OC)cc1
InChIInChI=1S/C22H28N2O3S/c1-16-6-11-20(21(13-16)26-3)23-22(28)24(15-19-5-4-12-27-19)14-17-7-9-18(25-2)10-8-17/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,23,28)
InChIKeyJKQMHHMBZJKUMG-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.39
Rot. Bonds7

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

3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 4249851) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
PubChem CID4249851
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(CN(CC2CCCO2)C(=S)Nc2ccc(C)cc2OC)cc1
InChIInChI=1S/C22H28N2O3S/c1-16-6-11-20(21(13-16)26-3)23-22(28)24(15-19-5-4-12-27-19)14-17-7-9-18(25-2)10-8-17/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,23,28)
InChIKeyJKQMHHMBZJKUMG-UHFFFAOYSA-N
XLogP4.39
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.39
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-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 5045871
1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 4163551
1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40560236
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
1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4681952
3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
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
3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 4053042
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137590
1-(cyclohex-3-en-1-ylmethyl)-3-(2,4-dimethoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4668710

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (CID 4249851) is 3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is COc1ccc(CN(CC2CCCO2)C(=S)Nc2ccc(C)cc2OC)cc1.
What is the InChIKey of 3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is JKQMHHMBZJKUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16-6-11-20(21(13-16)26-3)23-22(28)24(15-19-5-4-12-27-19)14-17-7-9-18(25-2)10-8-17/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,23,28).
What are the key properties of 3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 400.54 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4249851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).