1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea

C21H25N3O4S — CID 100683608

IUPAC1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)Nc2cccc(N3CCCC3=O)c2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O4S/c1-26-17-10-14(11-18(27-2)20(17)28-3)13-22-21(29)23-15-6-4-7-16(12-15)24-9-5-8-19(24)25/h4,6-7,10-12H,5,8-9,13H2,1-3H3,(H2,22,23,29)
InChIKeyLGLZAEZRFLIBFM-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.33
Rot. Bonds7

About 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea

1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 100683608) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID100683608
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)Nc2cccc(N3CCCC3=O)c2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O4S/c1-26-17-10-14(11-18(27-2)20(17)28-3)13-22-21(29)23-15-6-4-7-16(12-15)24-9-5-8-19(24)25/h4,6-7,10-12H,5,8-9,13H2,1-3H3,(H2,22,23,29)
InChIKeyLGLZAEZRFLIBFM-UHFFFAOYSA-N
XLogP3.33
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 38169678
3,4,5-trimethoxy-N-[3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687589
1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea
CID 100709852
1-[(2-fluorophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100763457
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758110
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748204
1-[(4-methoxyphenyl)methyl]-3-[3-(2-oxopiperidin-1-yl)phenyl]urea
CID 34700461
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylsulfanylethyl)thiourea
CID 92541830
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100580583
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100653135
1-(2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 27870009
1-(4-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 92541809

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 100683608) is 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COc1cc(CNC(=S)Nc2cccc(N3CCCC3=O)c2)cc(OC)c1OC.
What is the InChIKey of 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is LGLZAEZRFLIBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-26-17-10-14(11-18(27-2)20(17)28-3)13-22-21(29)23-15-6-4-7-16(12-15)24-9-5-8-19(24)25/h4,6-7,10-12H,5,8-9,13H2,1-3H3,(H2,22,23,29).
What are the key properties of 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 415.52 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100683608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).