1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide

C21H25N3O3S — CID 9238778

IUPAC1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
SMILESCCOc1ccc(NC(=S)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-27-17-9-7-16(8-10-17)22-21(28)24-13-11-15(12-14-24)20(26)23-18-5-3-4-6-19(18)25/h3-10,15,25H,2,11-14H2,1H3,(H,22,28)(H,23,26)
InChIKeyZESBBFMTLDWFQL-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.84
Rot. Bonds5

About 1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide

1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide (PubChem CID 9238778) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
PubChem CID9238778
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
SMILESCCOc1ccc(NC(=S)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-27-17-9-7-16(8-10-17)22-21(28)24-13-11-15(12-14-24)20(26)23-18-5-3-4-6-19(18)25/h3-10,15,25H,2,11-14H2,1H3,(H,22,28)(H,23,26)
InChIKeyZESBBFMTLDWFQL-UHFFFAOYSA-N
XLogP3.84
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyphenyl)-1-[(4-propan-2-ylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 9238854
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
1-[(3-ethylphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 9239016
N-(4-ethoxyphenyl)-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 55854197
N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide
CID 24792304
N-[1-[(4-ethoxyphenyl)carbamothioyl]piperidin-4-yl]-3-phenylpropanamide
CID 43076689
1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 46444408
(3S)-3-N-(4-ethoxyphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 7435320
1-(2,2-dimethylpropanoyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 18126290
N-[4-(4-ethoxyphenoxy)phenyl]cyclopropanecarboxamide
CID 2446885
N-(2-hydroxyphenyl)-1-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 25489471
N-(2-hydroxyphenyl)-1-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 25489479

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide (CID 9238778) is 1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide is CCOc1ccc(NC(=S)N2CCC(C(=O)Nc3ccccc3O)CC2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?
The InChIKey is ZESBBFMTLDWFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-2-27-17-9-7-16(8-10-17)22-21(28)24-13-11-15(12-14-24)20(26)23-18-5-3-4-6-19(18)25/h3-10,15,25H,2,11-14H2,1H3,(H,22,28)(H,23,26).
What are the key properties of 1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?
1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)carbamothioyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 9238778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).