1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C21H25N3O3S — CID 100748204

IUPAC1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCCOc1cc(CNC(=S)Nc2ccc(N3CCCC3=O)cc2)ccc1OC
InChIInChI=1S/C21H25N3O3S/c1-3-27-19-13-15(6-11-18(19)26-2)14-22-21(28)23-16-7-9-17(10-8-16)24-12-4-5-20(24)25/h6-11,13H,3-5,12,14H2,1-2H3,(H2,22,23,28)
InChIKeyOAKJQXKOZVWNDD-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.71
Rot. Bonds7

About 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100748204) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100748204
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCCOc1cc(CNC(=S)Nc2ccc(N3CCCC3=O)cc2)ccc1OC
InChIInChI=1S/C21H25N3O3S/c1-3-27-19-13-15(6-11-18(19)26-2)14-22-21(28)23-16-7-9-17(10-8-16)24-12-4-5-20(24)25/h6-11,13H,3-5,12,14H2,1-2H3,(H2,22,23,28)
InChIKeyOAKJQXKOZVWNDD-UHFFFAOYSA-N
XLogP3.71
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748254
1-[(3,4-diethoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100667736
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 46486165
2-(3,4-dimethoxyphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 7686452
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 95967526
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 8716477
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]azanium
CID 8694839
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111201809
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 100683608
3,4-dimethoxy-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8588467

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100748204) is 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is CCOc1cc(CNC(=S)Nc2ccc(N3CCCC3=O)cc2)ccc1OC.
What is the InChIKey of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is OAKJQXKOZVWNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-3-27-19-13-15(6-11-18(19)26-2)14-22-21(28)23-16-7-9-17(10-8-16)24-12-4-5-20(24)25/h6-11,13H,3-5,12,14H2,1-2H3,(H2,22,23,28).
What are the key properties of 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 399.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100748204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).