1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea

C24H31N3OS — CID 100756857

IUPAC1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
SMILESCc1cc(NC(=S)NCCCc2ccc(C(C)C)cc2)ccc1N1CCCC1=O
InChIInChI=1S/C24H31N3OS/c1-17(2)20-10-8-19(9-11-20)6-4-14-25-24(29)26-21-12-13-22(18(3)16-21)27-15-5-7-23(27)28/h8-13,16-17H,4-7,14-15H2,1-3H3,(H2,25,26,29)
InChIKeyLSPBCMIKKFJJMW-UHFFFAOYSA-N
MW409.60 g/mol
LogP5.16
Rot. Bonds7

About 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea

1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea (PubChem CID 100756857) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
PubChem CID100756857
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC Name1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
SMILESCc1cc(NC(=S)NCCCc2ccc(C(C)C)cc2)ccc1N1CCCC1=O
InChIInChI=1S/C24H31N3OS/c1-17(2)20-10-8-19(9-11-20)6-4-14-25-24(29)26-21-12-13-22(18(3)16-21)27-15-5-7-23(27)28/h8-13,16-17H,4-7,14-15H2,1-3H3,(H2,25,26,29)
InChIKeyLSPBCMIKKFJJMW-UHFFFAOYSA-N
XLogP5.16
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-chlorophenyl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100673270
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100699224
N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-N-(4-propan-2-ylphenyl)oxamide
CID 121054590
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea
CID 100583903
1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756624
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[2-(4-methylphenoxy)ethyl]thiourea
CID 100679783
1-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100731644
1-[(4-chlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100589394
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100605065
1-[2-(dimethylamino)ethyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100618543
4-butyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 24601128
1-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100670865

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea?
The IUPAC name of 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea (CID 100756857) is 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea.
What is the SMILES notation for 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea?
The canonical SMILES for 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea is Cc1cc(NC(=S)NCCCc2ccc(C(C)C)cc2)ccc1N1CCCC1=O.
What is the InChIKey of 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea?
The InChIKey is LSPBCMIKKFJJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-17(2)20-10-8-19(9-11-20)6-4-14-25-24(29)26-21-12-13-22(18(3)16-21)27-15-5-7-23(27)28/h8-13,16-17H,4-7,14-15H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea?
1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea has a molecular weight of 409.60 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea is sourced from PubChem (CID 100756857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).