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

C26H33N3O4S — CID 5140651

IUPAC1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
SMILESCCCCCCOc1ccc(N2C(=O)CC(N(Cc3ccc(OC)cc3)C(=S)NC)C2=O)cc1
InChIInChI=1S/C26H33N3O4S/c1-4-5-6-7-16-33-22-14-10-20(11-15-22)29-24(30)17-23(25(29)31)28(26(34)27-2)18-19-8-12-21(32-3)13-9-19/h8-15,23H,4-7,16-18H2,1-3H3,(H,27,34)
InChIKeyRREWUCUUGURDEY-UHFFFAOYSA-N
MW483.63 g/mol
LogP4.29
Rot. Bonds11

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

1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea (PubChem CID 5140651) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
PubChem CID5140651
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
SMILESCCCCCCOc1ccc(N2C(=O)CC(N(Cc3ccc(OC)cc3)C(=S)NC)C2=O)cc1
InChIInChI=1S/C26H33N3O4S/c1-4-5-6-7-16-33-22-14-10-20(11-15-22)29-24(30)17-23(25(29)31)28(26(34)27-2)18-19-8-12-21(32-3)13-9-19/h8-15,23H,4-7,16-18H2,1-3H3,(H,27,34)
InChIKeyRREWUCUUGURDEY-UHFFFAOYSA-N
XLogP4.29
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea
CID 1366434
1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]-3-methylthiourea
CID 2868998
1-(1,3-benzodioxol-5-ylmethyl)-1-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methylthiourea
CID 98122631
3-ethyl-1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1366445
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-methylthiourea
CID 2868987
methyl 4-[(3S)-3-[2-(4-methoxyphenyl)ethyl-(methylcarbamothioyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 26737158
N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 1109187
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2866607
1-(furan-2-ylmethyl)-1-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea
CID 51445722
3-ethyl-1-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 98121995
3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea
CID 27871428

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea?
The IUPAC name of 1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea (CID 5140651) is 1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea.
What is the SMILES notation for 1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea?
The canonical SMILES for 1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea is CCCCCCOc1ccc(N2C(=O)CC(N(Cc3ccc(OC)cc3)C(=S)NC)C2=O)cc1.
What is the InChIKey of 1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea?
The InChIKey is RREWUCUUGURDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-4-5-6-7-16-33-22-14-10-20(11-15-22)29-24(30)17-23(25(29)31)28(26(34)27-2)18-19-8-12-21(32-3)13-9-19/h8-15,23H,4-7,16-18H2,1-3H3,(H,27,34).
What are the key properties of 1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea?
1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea has a molecular weight of 483.63 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-methylthiourea is sourced from PubChem (CID 5140651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).