1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea

C21H23N3O2S — CID 100710191

IUPAC1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NCc2cccc(N3CCCC3=O)c2)cc1
InChIInChI=1S/C21H23N3O2S/c1-2-13-26-19-10-8-17(9-11-19)23-21(27)22-15-16-5-3-6-18(14-16)24-12-4-7-20(24)25/h2-3,5-6,8-11,14H,1,4,7,12-13,15H2,(H2,22,23,27)
InChIKeyRCYHMAPFIPPRPM-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.86
Rot. Bonds7

About 1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea

1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea (PubChem CID 100710191) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
PubChem CID100710191
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NCc2cccc(N3CCCC3=O)c2)cc1
InChIInChI=1S/C21H23N3O2S/c1-2-13-26-19-10-8-17(9-11-19)23-21(27)22-15-16-5-3-6-18(14-16)24-12-4-7-20(24)25/h2-3,5-6,8-11,14H,1,4,7,12-13,15H2,(H2,22,23,27)
InChIKeyRCYHMAPFIPPRPM-UHFFFAOYSA-N
XLogP3.86
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea
CID 100710031
1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea
CID 100709852
1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100763759
2-(4-tert-butylphenoxy)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
CID 39517699
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 100683608
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748204
1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100763457
N-[(4-acetamidophenyl)methyl]-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 18154204
1-(6-methoxy-3-pyridinyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea
CID 51116438
1-[3-(ethylaminomethyl)phenyl]pyrrolidin-2-one
CID 63272633
1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 92541809
4-(2-oxopyrrolidin-1-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 39003599

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea (CID 100710191) is 1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea is C=CCOc1ccc(NC(=S)NCc2cccc(N3CCCC3=O)c2)cc1.
What is the InChIKey of 1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The InChIKey is RCYHMAPFIPPRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-2-13-26-19-10-8-17(9-11-19)23-21(27)22-15-16-5-3-6-18(14-16)24-12-4-7-20(24)25/h2-3,5-6,8-11,14H,1,4,7,12-13,15H2,(H2,22,23,27).
What are the key properties of 1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea?
1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea has a molecular weight of 381.50 g/mol, XLogP of 3.86, 7 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]methyl]-3-(4-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100710191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).