1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea

C23H18ClN3O3S — CID 19059067

IUPAC1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(SC2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C23H18ClN3O3S/c24-15-5-4-8-18(13-15)27-21(28)14-20(22(27)29)31-19-11-9-17(10-12-19)26-23(30)25-16-6-2-1-3-7-16/h1-13,20H,14H2,(H2,25,26,30)
InChIKeyVOGUFOASISIQAH-UHFFFAOYSA-N
MW451.94 g/mol
LogP5.41
Rot. Bonds5

About 1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea

1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea (PubChem CID 19059067) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is 1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
PubChem CID19059067
Molecular FormulaC23H18ClN3O3S
Molecular Weight451.94 g/mol
Exact Mass451.08
IUPAC Name1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(SC2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C23H18ClN3O3S/c24-15-5-4-8-18(13-15)27-21(28)14-20(22(27)29)31-19-11-9-17(10-12-19)26-23(30)25-16-6-2-1-3-7-16/h1-13,20H,14H2,(H2,25,26,30)
InChIKeyVOGUFOASISIQAH-UHFFFAOYSA-N
XLogP5.41
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.94
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea?
The IUPAC name of 1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea (CID 19059067) is 1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(SC2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of 1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea?
The InChIKey is VOGUFOASISIQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c24-15-5-4-8-18(13-15)27-21(28)14-20(22(27)29)31-19-11-9-17(10-12-19)26-23(30)25-16-6-2-1-3-7-16/h1-13,20H,14H2,(H2,25,26,30).
What are the key properties of 1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea?
1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea has a molecular weight of 451.94 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea is sourced from PubChem (CID 19059067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).