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

C22H25N3O4S — CID 2868998

IUPAC1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea
SMILESCNC(=S)N(CCc1ccc(OC)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C22H25N3O4S/c1-23-22(30)24(13-12-15-4-8-17(28-2)9-5-15)19-14-20(26)25(21(19)27)16-6-10-18(29-3)11-7-16/h4-11,19H,12-14H2,1-3H3,(H,23,30)
InChIKeyZYYAETIDNSTTDD-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.38
Rot. Bonds7

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

1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea (PubChem CID 2868998) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea
PubChem CID2868998
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea
SMILESCNC(=S)N(CCc1ccc(OC)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C22H25N3O4S/c1-23-22(30)24(13-12-15-4-8-17(28-2)9-5-15)19-14-20(26)25(21(19)27)16-6-10-18(29-3)11-7-16/h4-11,19H,12-14H2,1-3H3,(H,23,30)
InChIKeyZYYAETIDNSTTDD-UHFFFAOYSA-N
XLogP2.38
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 26737158
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylthiourea
CID 2868987
1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 1366434
3-ethyl-1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 98121995
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
1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea
CID 98370570
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea
CID 3308688
1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 5140651
N-[(3R)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 1042410
(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 40657099
3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1366445

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea?
The IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea (CID 2868998) is 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea is CNC(=S)N(CCc1ccc(OC)cc1)C1CC(=O)N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea?
The InChIKey is ZYYAETIDNSTTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-23-22(30)24(13-12-15-4-8-17(28-2)9-5-15)19-14-20(26)25(21(19)27)16-6-10-18(29-3)11-7-16/h4-11,19H,12-14H2,1-3H3,(H,23,30).
What are the key properties of 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea?
1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea has a molecular weight of 427.53 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea is sourced from PubChem (CID 2868998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).