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

C23H17Cl2N3O3S — CID 23101822

IUPAC1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(SC2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C23H17Cl2N3O3S/c24-18-11-8-16(12-19(18)25)28-21(29)13-20(22(28)30)32-17-9-6-15(7-10-17)27-23(31)26-14-4-2-1-3-5-14/h1-12,20H,13H2,(H2,26,27,31)
InChIKeyCIRBKAORQAEWRN-UHFFFAOYSA-N
MW486.38 g/mol
LogP6.06
Rot. Bonds5

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

1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea (PubChem CID 23101822) has the molecular formula C23H17Cl2N3O3S and a molecular weight of 486.38 g/mol. Its IUPAC name is 1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
PubChem CID23101822
Molecular FormulaC23H17Cl2N3O3S
Molecular Weight486.38 g/mol
Exact Mass485.04
IUPAC Name1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(SC2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIInChI=1S/C23H17Cl2N3O3S/c24-18-11-8-16(12-19(18)25)28-21(29)13-20(22(28)30)32-17-9-6-15(7-10-17)27-23(31)26-14-4-2-1-3-5-14/h1-12,20H,13H2,(H2,26,27,31)
InChIKeyCIRBKAORQAEWRN-UHFFFAOYSA-N
XLogP6.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea
CID 99128949
1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19059067
1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea
CID 99128950
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
N-[4-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenylacetamide
CID 99130000
1-[3-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19057700
1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 99129536
N-[4-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 99129839
4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
CID 99129111
(E)-4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 99129078
N-(4-bromophenyl)-2-[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1116625
2,4-dichloro-N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide
CID 23100634

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea?
The IUPAC name of 1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea (CID 23101822) is 1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(SC2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1.
What is the InChIKey of 1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea?
The InChIKey is CIRBKAORQAEWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S/c24-18-11-8-16(12-19(18)25)28-21(29)13-20(22(28)30)32-17-9-6-15(7-10-17)27-23(31)26-14-4-2-1-3-5-14/h1-12,20H,13H2,(H2,26,27,31).
What are the key properties of 1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea?
1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea has a molecular weight of 486.38 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea is sourced from PubChem (CID 23101822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).