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

C23H17Cl2N3O2S2 — CID 99128949

IUPAC1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea
SMILESO=C1C[C@@H](Sc2ccc(NC(=S)Nc3ccccc3)cc2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H17Cl2N3O2S2/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)/t20-/m1/s1
InChIKeyGRKGGFXUKXRJRQ-HXUWFJFHSA-N
MW502.45 g/mol
LogP6.23
Rot. Bonds5

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

1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea (PubChem CID 99128949) has the molecular formula C23H17Cl2N3O2S2 and a molecular weight of 502.45 g/mol. Its IUPAC name is 1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea
PubChem CID99128949
Molecular FormulaC23H17Cl2N3O2S2
Molecular Weight502.45 g/mol
Exact Mass501.01
IUPAC Name1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea
SMILESO=C1C[C@@H](Sc2ccc(NC(=S)Nc3ccccc3)cc2)C(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H17Cl2N3O2S2/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)/t20-/m1/s1
InChIKeyGRKGGFXUKXRJRQ-HXUWFJFHSA-N
XLogP6.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 56.23
H-Bond Donors ≤ 52
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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Related Compounds

1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 23101822
1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea
CID 99128950
1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19059067
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
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
2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 2854747
N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23098692

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea (CID 99128949) is 1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea is O=C1C[C@@H](Sc2ccc(NC(=S)Nc3ccccc3)cc2)C(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea?
The InChIKey is GRKGGFXUKXRJRQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H17Cl2N3O2S2/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)/t20-/m1/s1.
What are the key properties of 1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea?
1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea has a molecular weight of 502.45 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea is sourced from PubChem (CID 99128949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).