1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea

C21H25N3O3S — CID 43076214

IUPAC1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea
SMILESCCOc1ccc(NC(=S)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1
InChIInChI=1S/C21H25N3O3S/c1-3-27-17-10-7-15(8-11-17)22-21(28)23-16-9-12-19(26-2)18(14-16)24-13-5-4-6-20(24)25/h7-12,14H,3-6,13H2,1-2H3,(H2,22,23,28)
InChIKeyNBKMICHYHYDTNY-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.42
Rot. Bonds6

About 1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea

1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea (PubChem CID 43076214) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea
PubChem CID43076214
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea
SMILESCCOc1ccc(NC(=S)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1
InChIInChI=1S/C21H25N3O3S/c1-3-27-17-10-7-15(8-11-17)22-21(28)23-16-9-12-19(26-2)18(14-16)24-13-5-4-6-20(24)25/h7-12,14H,3-6,13H2,1-2H3,(H2,22,23,28)
InChIKeyNBKMICHYHYDTNY-UHFFFAOYSA-N
XLogP4.42
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.42
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-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-(4-methoxyphenyl)thiourea
CID 43076215
1-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-phenylthiourea
CID 55685050
4-ethoxy-N-[1-[4-methoxy-3-(2-oxopiperidin-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55692148
ethyl N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamate
CID 7687938
1-(2-fluorophenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea
CID 43076208
4-(2-ethoxyphenoxy)-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]butanamide
CID 55691944
2-ethoxy-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]naphthalene-1-carboxamide
CID 7687841
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748254
N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 55692006
3,4-diethoxy-N-[3-methoxy-4-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687515
N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 7687070
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748204

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea (CID 43076214) is 1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea is CCOc1ccc(NC(=S)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea?
The InChIKey is NBKMICHYHYDTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-3-27-17-10-7-15(8-11-17)22-21(28)23-16-9-12-19(26-2)18(14-16)24-13-5-4-6-20(24)25/h7-12,14H,3-6,13H2,1-2H3,(H2,22,23,28).
What are the key properties of 1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea?
1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea has a molecular weight of 399.52 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 43076214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).