1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea

C23H27N3O4S — CID 2869020

IUPAC1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCCNC(=S)N(Cc1ccc(OC)cc1)C1CC(=O)N(c2ccc(OCC)cc2)C1=O
InChIInChI=1S/C23H27N3O4S/c1-4-24-23(31)25(15-16-6-10-18(29-3)11-7-16)20-14-21(27)26(22(20)28)17-8-12-19(13-9-17)30-5-2/h6-13,20H,4-5,14-15H2,1-3H3,(H,24,31)
InChIKeyAHFRUIGGNIFVPP-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.12
Rot. Bonds8

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

1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 2869020) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
PubChem CID2869020
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCCNC(=S)N(Cc1ccc(OC)cc1)C1CC(=O)N(c2ccc(OCC)cc2)C1=O
InChIInChI=1S/C23H27N3O4S/c1-4-24-23(31)25(15-16-6-10-18(29-3)11-7-16)20-14-21(27)26(22(20)28)17-8-12-19(13-9-17)30-5-2/h6-13,20H,4-5,14-15H2,1-3H3,(H,24,31)
InChIKeyAHFRUIGGNIFVPP-UHFFFAOYSA-N
XLogP3.12
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.12
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

Sembragiline
CID 10246762
N-(4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylpropanamide
CID 4883620
1-(4-Ethoxyphenyl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 16194672
3-[Benzyl(methyl)amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2839652
4-(2-{[1-(4-Butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino}ethyl)benzenesulfonamide
CID 2869088
3-[(4-Fluorobenzyl)amino]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2877755
N-(4-methoxyphenyl)-2-[3-[2-(4-methoxyphenyl)ethyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 2892595
4-[2-[[1-(4-Hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]ethyl]benzenesulfonamide
CID 3116100
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3140567
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3141141
N-(4-ethoxyphenyl)-2-{1-ethyl-3-[2-(morpholin-4-yl)ethyl]-5-oxo-2-thioxoimidazolidin-4-yl}acetamide
CID 3497564
2-[3-(3,4-dimethoxybenzyl)-1-ethyl-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3703260

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea (CID 2869020) is 1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea is CCNC(=S)N(Cc1ccc(OC)cc1)C1CC(=O)N(c2ccc(OCC)cc2)C1=O.
What is the InChIKey of 1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is AHFRUIGGNIFVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-4-24-23(31)25(15-16-6-10-18(29-3)11-7-16)20-14-21(27)26(22(20)28)17-8-12-19(13-9-17)30-5-2/h6-13,20H,4-5,14-15H2,1-3H3,(H,24,31).
What are the key properties of 1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea?
1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 441.55 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 2869020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).