N-(4-ethoxyphenyl)-4-[methyl(2-morpholin-4-ylethyl)amino]piperidine-1-carbothioamide

C21H34N4O2S — CID 12005501

IUPACN-(4-ethoxyphenyl)-4-[methyl(2-morpholin-4-ylethyl)amino]piperidine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCC(N(C)CCN3CCOCC3)CC2)cc1
InChIInChI=1S/C21H34N4O2S/c1-3-27-20-6-4-18(5-7-20)22-21(28)25-10-8-19(9-11-25)23(2)12-13-24-14-16-26-17-15-24/h4-7,19H,3,8-17H2,1-2H3,(H,22,28)
InChIKeyFIAZPKFILLFQFR-UHFFFAOYSA-N
MW406.60 g/mol
LogP2.51
Rot. Bonds7

About N-(4-ethoxyphenyl)-4-[methyl(2-morpholin-4-ylethyl)amino]piperidine-1-carbothioamide

N-(4-ethoxyphenyl)-4-[methyl(2-morpholin-4-ylethyl)amino]piperidine-1-carbothioamide (PubChem CID 12005501) has the molecular formula C21H34N4O2S and a molecular weight of 406.60 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[methyl(2-morpholin-4-ylethyl)amino]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-[methyl(2-morpholin-4-ylethyl)amino]piperidine-1-carbothioamide
PubChem CID12005501
Molecular FormulaC21H34N4O2S
Molecular Weight406.60 g/mol
Exact Mass406.24
IUPAC NameN-(4-ethoxyphenyl)-4-[methyl(2-morpholin-4-ylethyl)amino]piperidine-1-carbothioamide
SMILESCCOc1ccc(NC(=S)N2CCC(N(C)CCN3CCOCC3)CC2)cc1
InChIInChI=1S/C21H34N4O2S/c1-3-27-20-6-4-18(5-7-20)22-21(28)25-10-8-19(9-11-25)23(2)12-13-24-14-16-26-17-15-24/h4-7,19H,3,8-17H2,1-2H3,(H,22,28)
InChIKeyFIAZPKFILLFQFR-UHFFFAOYSA-N
XLogP2.51
TPSA40.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[methyl(2-morpholin-4-ylethyl)amino]piperidine-1-carbothioamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-[methyl(2-morpholin-4-ylethyl)amino]piperidine-1-carbothioamide (CID 12005501) is N-(4-ethoxyphenyl)-4-[methyl(2-morpholin-4-ylethyl)amino]piperidine-1-carbothioamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-[methyl(2-morpholin-4-ylethyl)amino]piperidine-1-carbothioamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-[methyl(2-morpholin-4-ylethyl)amino]piperidine-1-carbothioamide is CCOc1ccc(NC(=S)N2CCC(N(C)CCN3CCOCC3)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-[methyl(2-morpholin-4-ylethyl)amino]piperidine-1-carbothioamide?
The InChIKey is FIAZPKFILLFQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S/c1-3-27-20-6-4-18(5-7-20)22-21(28)25-10-8-19(9-11-25)23(2)12-13-24-14-16-26-17-15-24/h4-7,19H,3,8-17H2,1-2H3,(H,22,28).
What are the key properties of N-(4-ethoxyphenyl)-4-[methyl(2-morpholin-4-ylethyl)amino]piperidine-1-carbothioamide?
N-(4-ethoxyphenyl)-4-[methyl(2-morpholin-4-ylethyl)amino]piperidine-1-carbothioamide has a molecular weight of 406.60 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-[methyl(2-morpholin-4-ylethyl)amino]piperidine-1-carbothioamide is sourced from PubChem (CID 12005501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).