diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate

C14H23NO4S2 — CID 134066419

IUPACdiethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate
SMILESCCOC(=O)C(SC(=S)N1CCC(C)CC1)C(=O)OCC
InChIInChI=1S/C14H23NO4S2/c1-4-18-12(16)11(13(17)19-5-2)21-14(20)15-8-6-10(3)7-9-15/h10-11H,4-9H2,1-3H3
InChIKeyQOXYNTARXCAFLM-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.23
Rot. Bonds5

About diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate

diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate (PubChem CID 134066419) has the molecular formula C14H23NO4S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate
PubChem CID134066419
Molecular FormulaC14H23NO4S2
Molecular Weight333.48 g/mol
Exact Mass333.11
IUPAC Namediethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate
SMILESCCOC(=O)C(SC(=S)N1CCC(C)CC1)C(=O)OCC
InChIInChI=1S/C14H23NO4S2/c1-4-18-12(16)11(13(17)19-5-2)21-14(20)15-8-6-10(3)7-9-15/h10-11H,4-9H2,1-3H3
InChIKeyQOXYNTARXCAFLM-UHFFFAOYSA-N
XLogP2.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanoate
CID 9484307
(2-amino-2-oxoethyl) 4-methylpiperidine-1-carbodithioate
CID 4008886
ethyl 2-(4-methylpiperidin-1-yl)butanoate
CID 64663481
ethyl 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetate
CID 78760579
2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
CID 2560524
diethyl 2-(4,4-dimethyl-2-oxo-1,3-oxazolidine-3-carbothioyl)sulfanylpropanedioate
CID 10915058
ethyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113003136
ethyl 2-(4-methylazepan-1-yl)pentanoate
CID 79002816
ethyl 2-(cyclopropylamino)-4-(4-methylpiperidin-1-yl)butanoate
CID 63027972
ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate
CID 11357869
ethyl 2-[(4-methylpiperidine-1-carbonyl)-propylamino]acetate
CID 79162765
(2S)-2-amino-1-(4-methylpiperidin-1-yl)butan-1-one
CID 79025031

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate?
The IUPAC name of diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate (CID 134066419) is diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate.
What is the SMILES notation for diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate?
The canonical SMILES for diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate is CCOC(=O)C(SC(=S)N1CCC(C)CC1)C(=O)OCC.
What is the InChIKey of diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate?
The InChIKey is QOXYNTARXCAFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S2/c1-4-18-12(16)11(13(17)19-5-2)21-14(20)15-8-6-10(3)7-9-15/h10-11H,4-9H2,1-3H3.
What are the key properties of diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate?
diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate has a molecular weight of 333.48 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate is sourced from PubChem (CID 134066419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).