3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea

C28H30N4O2S — CID 51434028

IUPAC3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea
SMILESCc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)Nc3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C28H30N4O2S/c1-20-9-13-24(14-10-20)32-26(33)19-25(27(32)34)31(18-17-21-7-5-4-6-8-21)28(35)29-22-11-15-23(16-12-22)30(2)3/h4-16,25H,17-19H2,1-3H3,(H,29,35)/t25-/m0/s1
InChIKeyTXEZIOPWRJLNTP-VWLOTQADSA-N
MW486.64 g/mol
LogP4.63
Rot. Bonds7

About 3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea

3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea (PubChem CID 51434028) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea
PubChem CID51434028
Molecular FormulaC28H30N4O2S
Molecular Weight486.64 g/mol
Exact Mass486.21
IUPAC Name3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea
SMILESCc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)Nc3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C28H30N4O2S/c1-20-9-13-24(14-10-20)32-26(33)19-25(27(32)34)31(18-17-21-7-5-4-6-8-21)28(35)29-22-11-15-23(16-12-22)30(2)3/h4-16,25H,17-19H2,1-3H3,(H,29,35)/t25-/m0/s1
InChIKeyTXEZIOPWRJLNTP-VWLOTQADSA-N
XLogP4.63
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(3S)-2,5-dioxo-3-[phenylcarbamothioyl(2-phenylethyl)amino]pyrrolidin-1-yl]benzoate
CID 98123326
3-(4-fluorophenyl)-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[2-(4-methoxyphenyl)ethyl]thiourea
CID 23794333
3,3-dimethyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)butanamide
CID 23743856
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)cyclohexanecarboxamide
CID 23971077
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-phenylthiourea
CID 3308688
1-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-3-methyl-1-(2-phenylethyl)thiourea
CID 98370570
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-phenylethyl)acetamide
CID 3109144
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)adamantane-1-carboxamide
CID 23888664
N-benzyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
CID 23915049
methyl 4-[3-[benzyl-[(4-chlorophenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5167439
methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5167437
N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 25034733

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea (CID 51434028) is 3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea is Cc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=S)Nc3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea?
The InChIKey is TXEZIOPWRJLNTP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-20-9-13-24(14-10-20)32-26(33)19-25(27(32)34)31(18-17-21-7-5-4-6-8-21)28(35)29-22-11-15-23(16-12-22)30(2)3/h4-16,25H,17-19H2,1-3H3,(H,29,35)/t25-/m0/s1.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea?
3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea has a molecular weight of 486.64 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1-(2-phenylethyl)thiourea is sourced from PubChem (CID 51434028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).