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

C23H28N4OS — CID 133216249

IUPAC1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
SMILESCC(NC(=S)Nc1cccc(N2CCCC2=O)c1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C23H28N4OS/c1-17(18-9-11-20(12-10-18)26-13-2-3-14-26)24-23(29)25-19-6-4-7-21(16-19)27-15-5-8-22(27)28/h4,6-7,9-12,16-17H,2-3,5,8,13-15H2,1H3,(H2,24,25,29)
InChIKeyNREJFMLPTOHSMW-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.46
Rot. Bonds5

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

1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea (PubChem CID 133216249) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
PubChem CID133216249
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
SMILESCC(NC(=S)Nc1cccc(N2CCCC2=O)c1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C23H28N4OS/c1-17(18-9-11-20(12-10-18)26-13-2-3-14-26)24-23(29)25-19-6-4-7-21(16-19)27-15-5-8-22(27)28/h4,6-7,9-12,16-17H,2-3,5,8,13-15H2,1H3,(H2,24,25,29)
InChIKeyNREJFMLPTOHSMW-UHFFFAOYSA-N
XLogP4.46
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.46
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-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100717504
1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715728
1-(3-chlorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725093
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-phenylpropyl]thiourea
CID 100649896
1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100715096
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100646658
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-N'-(1-phenylethyl)oxamide
CID 121052835
1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726002
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100653135
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100713116
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-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The IUPAC name of 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea (CID 133216249) is 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The canonical SMILES for 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea is CC(NC(=S)Nc1cccc(N2CCCC2=O)c1)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The InChIKey is NREJFMLPTOHSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-17(18-9-11-20(12-10-18)26-13-2-3-14-26)24-23(29)25-19-6-4-7-21(16-19)27-15-5-8-22(27)28/h4,6-7,9-12,16-17H,2-3,5,8,13-15H2,1H3,(H2,24,25,29).
What are the key properties of 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea has a molecular weight of 408.57 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea is sourced from PubChem (CID 133216249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).