1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenylthiourea

C26H25N3O3S — CID 2866864

IUPAC1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenylthiourea
SMILESCOc1ccc(CCN(C(=S)Nc2ccccc2)C2CC(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H25N3O3S/c1-32-22-14-12-19(13-15-22)16-17-28(26(33)27-20-8-4-2-5-9-20)23-18-24(30)29(25(23)31)21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H,27,33)
InChIKeyFLKSMDIFWSKUAI-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.27
Rot. Bonds7

About 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenylthiourea

1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenylthiourea (PubChem CID 2866864) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenylthiourea
PubChem CID2866864
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenylthiourea
SMILESCOc1ccc(CCN(C(=S)Nc2ccccc2)C2CC(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H25N3O3S/c1-32-22-14-12-19(13-15-22)16-17-28(26(33)27-20-8-4-2-5-9-20)23-18-24(30)29(25(23)31)21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H,27,33)
InChIKeyFLKSMDIFWSKUAI-UHFFFAOYSA-N
XLogP4.27
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenylthiourea?
The IUPAC name of 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenylthiourea (CID 2866864) is 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenylthiourea?
The canonical SMILES for 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenylthiourea is COc1ccc(CCN(C(=S)Nc2ccccc2)C2CC(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenylthiourea?
The InChIKey is FLKSMDIFWSKUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-32-22-14-12-19(13-15-22)16-17-28(26(33)27-20-8-4-2-5-9-20)23-18-24(30)29(25(23)31)21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H,27,33).
What are the key properties of 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenylthiourea?
1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenylthiourea has a molecular weight of 459.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenylthiourea is sourced from PubChem (CID 2866864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).