1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea

C23H27N3O5S — CID 2868987

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
SMILESCNC(=S)N(CCc1ccc(OC)c(OC)c1)C1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C23H27N3O5S/c1-24-23(32)25(12-11-15-5-10-19(30-3)20(13-15)31-4)18-14-21(27)26(22(18)28)16-6-8-17(29-2)9-7-16/h5-10,13,18H,11-12,14H2,1-4H3,(H,24,32)
InChIKeyJESLHDHWHXUZQM-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.39
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea (PubChem CID 2868987) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
PubChem CID2868987
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
SMILESCNC(=S)N(CCc1ccc(OC)c(OC)c1)C1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C23H27N3O5S/c1-24-23(32)25(12-11-15-5-10-19(30-3)20(13-15)31-4)18-14-21(27)26(22(18)28)16-6-8-17(29-2)9-7-16/h5-10,13,18H,11-12,14H2,1-4H3,(H,24,32)
InChIKeyJESLHDHWHXUZQM-UHFFFAOYSA-N
XLogP2.39
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea
CID 2868998
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea
CID 3308688
methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 26737158
1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 1366434
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 1044893
(Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 98202419
3-ethyl-1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 98121995
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]propanamide
CID 1044879
3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 23794333
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiourea
CID 23880294
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]propanamide
CID 92541380
ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethyl-[(4-fluorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 3540175

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea (CID 2868987) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea is CNC(=S)N(CCc1ccc(OC)c(OC)c1)C1CC(=O)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea?
The InChIKey is JESLHDHWHXUZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-24-23(32)25(12-11-15-5-10-19(30-3)20(13-15)31-4)18-14-21(27)26(22(18)28)16-6-8-17(29-2)9-7-16/h5-10,13,18H,11-12,14H2,1-4H3,(H,24,32).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea has a molecular weight of 457.55 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea is sourced from PubChem (CID 2868987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).