1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea

C24H30N4OS — CID 100715728

IUPAC1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(N2CCCC2=O)cc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C24H30N4OS/c1-18(19-7-11-21(12-8-19)27-15-3-2-4-16-27)25-24(30)26-20-9-13-22(14-10-20)28-17-5-6-23(28)29/h7-14,18H,2-6,15-17H2,1H3,(H2,25,26,30)/t18-/m0/s1
InChIKeyJICDWXNBHOZTHM-SFHVURJKSA-N
MW422.60 g/mol
LogP4.85
Rot. Bonds5

About 1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea

1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea (PubChem CID 100715728) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
PubChem CID100715728
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(N2CCCC2=O)cc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C24H30N4OS/c1-18(19-7-11-21(12-8-19)27-15-3-2-4-16-27)25-24(30)26-20-9-13-22(14-10-20)28-17-5-6-23(28)29/h7-14,18H,2-6,15-17H2,1H3,(H2,25,26,30)/t18-/m0/s1
InChIKeyJICDWXNBHOZTHM-SFHVURJKSA-N
XLogP4.85
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100646658
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216249
1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154952
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100654739
1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725293
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100713116
1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100717504
1-pyridin-4-yl-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726295
1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 133215393
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714839
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100717482

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The IUPAC name of 1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea (CID 100715728) is 1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The canonical SMILES for 1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea is C[C@H](NC(=S)Nc1ccc(N2CCCC2=O)cc1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
The InChIKey is JICDWXNBHOZTHM-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-18(19-7-11-21(12-8-19)27-15-3-2-4-16-27)25-24(30)26-20-9-13-22(14-10-20)28-17-5-6-23(28)29/h7-14,18H,2-6,15-17H2,1H3,(H2,25,26,30)/t18-/m0/s1.
What are the key properties of 1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea?
1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea has a molecular weight of 422.60 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea is sourced from PubChem (CID 100715728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).