1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea

C24H22N4O2S — CID 99129880

IUPAC1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea
SMILESCc1ccc(N2C(=O)C[C@@H](Nc3cccc(NC(=S)Nc4ccccc4)c3)C2=O)cc1
InChIInChI=1S/C24H22N4O2S/c1-16-10-12-20(13-11-16)28-22(29)15-21(23(28)30)25-18-8-5-9-19(14-18)27-24(31)26-17-6-3-2-4-7-17/h2-14,21,25H,15H2,1H3,(H2,26,27,31)/t21-/m1/s1
InChIKeyWJGXPCBXJOSZGV-OAQYLSRUSA-N
MW430.53 g/mol
LogP4.55
Rot. Bonds5

About 1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea

1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea (PubChem CID 99129880) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea
PubChem CID99129880
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea
SMILESCc1ccc(N2C(=O)C[C@@H](Nc3cccc(NC(=S)Nc4ccccc4)c3)C2=O)cc1
InChIInChI=1S/C24H22N4O2S/c1-16-10-12-20(13-11-16)28-22(29)15-21(23(28)30)25-18-8-5-9-19(14-18)27-24(31)26-17-6-3-2-4-7-17/h2-14,21,25H,15H2,1H3,(H2,26,27,31)/t21-/m1/s1
InChIKeyWJGXPCBXJOSZGV-OAQYLSRUSA-N
XLogP4.55
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea with MolForge

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Related Compounds

(3S)-3-(3-chloroanilino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 8933099
3-(3-fluoroanilino)-1-phenylpyrrolidine-2,5-dione
CID 43410376
3-(4-methylanilino)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 19163694
(3R)-3-(4-methylanilino)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 92528251
(3S)-3-(2,6-dimethylanilino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 51859832
(3S)-3-(3-ethylanilino)-1-phenylpyrrolidine-2,5-dione
CID 766662
(3R)-3-(3-methoxyanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 27523345
(3S)-1-(4-methylphenyl)-3-(2,4,6-trimethylanilino)pyrrolidine-2,5-dione
CID 51859833
4-[3-(3-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43827237
3-(naphthalen-2-ylamino)-1-phenylpyrrolidine-2,5-dione
CID 2872674
3-(2,5-dimethylanilino)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 43844310
(3S)-3-(naphthalen-2-ylamino)-1-phenylpyrrolidine-2,5-dione
CID 695428

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea (CID 99129880) is 1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea is Cc1ccc(N2C(=O)C[C@@H](Nc3cccc(NC(=S)Nc4ccccc4)c3)C2=O)cc1.
What is the InChIKey of 1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea?
The InChIKey is WJGXPCBXJOSZGV-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-16-10-12-20(13-11-16)28-22(29)15-21(23(28)30)25-18-8-5-9-19(14-18)27-24(31)26-17-6-3-2-4-7-17/h2-14,21,25H,15H2,1H3,(H2,26,27,31)/t21-/m1/s1.
What are the key properties of 1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea?
1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea has a molecular weight of 430.53 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]phenyl]-3-phenylthiourea is sourced from PubChem (CID 99129880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).