N-(4-ethoxyphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide

C22H26N2O3S — CID 1438229

IUPACN-(4-ethoxyphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H26N2O3S/c1-3-27-20-10-6-18(7-11-20)23-22(28)24-14-12-17(13-15-24)21(25)16-4-8-19(26-2)9-5-16/h4-11,17H,3,12-15H2,1-2H3,(H,23,28)
InChIKeyUWHJHUKVKXLKPQ-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.39
Rot. Bonds6

About N-(4-ethoxyphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide

N-(4-ethoxyphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide (PubChem CID 1438229) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
PubChem CID1438229
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-(4-ethoxyphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H26N2O3S/c1-3-27-20-10-6-18(7-11-20)23-22(28)24-14-12-17(13-15-24)21(25)16-4-8-19(26-2)9-5-16/h4-11,17H,3,12-15H2,1-2H3,(H,23,28)
InChIKeyUWHJHUKVKXLKPQ-UHFFFAOYSA-N
XLogP4.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide (CID 1438229) is N-(4-ethoxyphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide is CCOc1ccc(NC(=S)N2CCC(C(=O)c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide?
The InChIKey is UWHJHUKVKXLKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-3-27-20-10-6-18(7-11-20)23-22(28)24-14-12-17(13-15-24)21(25)16-4-8-19(26-2)9-5-16/h4-11,17H,3,12-15H2,1-2H3,(H,23,28).
What are the key properties of N-(4-ethoxyphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide?
N-(4-ethoxyphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide has a molecular weight of 398.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide is sourced from PubChem (CID 1438229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).