1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea

C24H20ClN3O3S2 — CID 99128950

IUPAC1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea
SMILESCOc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)cc1Cl
InChIInChI=1S/C24H20ClN3O3S2/c1-31-20-12-9-17(13-19(20)25)28-22(29)14-21(23(28)30)33-18-10-7-16(8-11-18)27-24(32)26-15-5-3-2-4-6-15/h2-13,21H,14H2,1H3,(H2,26,27,32)/t21-/m0/s1
InChIKeyJHJZFVOPVXZOOE-NRFANRHFSA-N
MW498.03 g/mol
LogP5.58
Rot. Bonds6

About 1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea

1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea (PubChem CID 99128950) has the molecular formula C24H20ClN3O3S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea
PubChem CID99128950
Molecular FormulaC24H20ClN3O3S2
Molecular Weight498.03 g/mol
Exact Mass497.06
IUPAC Name1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea
SMILESCOc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)cc1Cl
InChIInChI=1S/C24H20ClN3O3S2/c1-31-20-12-9-17(13-19(20)25)28-22(29)14-21(23(28)30)33-18-10-7-16(8-11-18)27-24(32)26-15-5-3-2-4-6-15/h2-13,21H,14H2,1H3,(H2,26,27,32)/t21-/m0/s1
InChIKeyJHJZFVOPVXZOOE-NRFANRHFSA-N
XLogP5.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.03
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea
CID 99128949
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
1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 23101822
1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19059067
N-(3-chloro-4-methoxyphenyl)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 1243830
1-(2-methoxyphenyl)-3-[4-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylphenyl]thiourea
CID 18893580
1-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-phenylpiperidine-4-carboxamide
CID 51546523
N-[(Z)-3-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21172354
N-[(Z)-3-[3-[(3R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 99679805
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169032

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea (CID 99128950) is 1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea is COc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=S)Nc4ccccc4)cc3)C2=O)cc1Cl.
What is the InChIKey of 1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea?
The InChIKey is JHJZFVOPVXZOOE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20ClN3O3S2/c1-31-20-12-9-17(13-19(20)25)28-22(29)14-21(23(28)30)33-18-10-7-16(8-11-18)27-24(32)26-15-5-3-2-4-6-15/h2-13,21H,14H2,1H3,(H2,26,27,32)/t21-/m0/s1.
What are the key properties of 1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea?
1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea has a molecular weight of 498.03 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylthiourea is sourced from PubChem (CID 99128950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).