1-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylthiourea

C25H22FN3O3S — CID 2867254

IUPAC1-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylthiourea
SMILESCOc1ccc(CN(C(=S)Nc2ccccc2)C2CC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H22FN3O3S/c1-32-21-13-7-17(8-14-21)16-28(25(33)27-19-5-3-2-4-6-19)22-15-23(30)29(24(22)31)20-11-9-18(26)10-12-20/h2-14,22H,15-16H2,1H3,(H,27,33)
InChIKeyIOPWFRBLZNMHGU-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.37
Rot. Bonds6

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

1-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylthiourea (PubChem CID 2867254) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylthiourea
PubChem CID2867254
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name1-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylthiourea
SMILESCOc1ccc(CN(C(=S)Nc2ccccc2)C2CC(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C25H22FN3O3S/c1-32-21-13-7-17(8-14-21)16-28(25(33)27-19-5-3-2-4-6-19)22-15-23(30)29(24(22)31)20-11-9-18(26)10-12-20/h2-14,22H,15-16H2,1H3,(H,27,33)
InChIKeyIOPWFRBLZNMHGU-UHFFFAOYSA-N
XLogP4.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.37
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-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylthiourea (CID 2867254) is 1-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylthiourea is COc1ccc(CN(C(=S)Nc2ccccc2)C2CC(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylthiourea?
The InChIKey is IOPWFRBLZNMHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-32-21-13-7-17(8-14-21)16-28(25(33)27-19-5-3-2-4-6-19)22-15-23(30)29(24(22)31)20-11-9-18(26)10-12-20/h2-14,22H,15-16H2,1H3,(H,27,33).
What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylthiourea?
1-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylthiourea has a molecular weight of 463.53 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 2867254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).