ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate

C17H22N2O4S — CID 23995673

IUPACethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=S)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H22N2O4S/c1-2-21-16(20)13-4-3-7-19(10-13)17(24)18-9-12-5-6-14-15(8-12)23-11-22-14/h5-6,8,13H,2-4,7,9-11H2,1H3,(H,18,24)
InChIKeyKITUUGBHRHMYSR-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.06
Rot. Bonds4

About ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate

ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate (PubChem CID 23995673) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
PubChem CID23995673
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Nameethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=S)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H22N2O4S/c1-2-21-16(20)13-4-3-7-19(10-13)17(24)18-9-12-5-6-14-15(8-12)23-11-22-14/h5-6,8,13H,2-4,7,9-11H2,1H3,(H,18,24)
InChIKeyKITUUGBHRHMYSR-UHFFFAOYSA-N
XLogP2.06
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
ethyl (3S)-1-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 25314851
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate
CID 9053878
(4aS,8aS)-N-(1,3-benzodioxol-5-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724710
ethyl (3R)-1-[1-(1,3-benzodioxol-5-yl)cyclohexanecarbonyl]piperidine-3-carboxylate
CID 95351106
ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
CID 25163445
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide
CID 1030627
ethyl 1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993234
ethyl 1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 3789651
ethyl (3R)-1-(2-phenylethylcarbamothioyl)piperidine-3-carboxylate
CID 939416

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate (CID 23995673) is ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=S)NCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate?
The InChIKey is KITUUGBHRHMYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-2-21-16(20)13-4-3-7-19(10-13)17(24)18-9-12-5-6-14-15(8-12)23-11-22-14/h5-6,8,13H,2-4,7,9-11H2,1H3,(H,18,24).
What are the key properties of ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate?
ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate is sourced from PubChem (CID 23995673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).