ethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate

C12H22N2O2S — CID 64662354

IUPACethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate
SMILESCCOC(=O)C(CC)N1CCC(C(N)=S)CC1
InChIInChI=1S/C12H22N2O2S/c1-3-10(12(15)16-4-2)14-7-5-9(6-8-14)11(13)17/h9-10H,3-8H2,1-2H3,(H2,13,17)
InChIKeyOMKZGUXVPZETQU-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.33
Rot. Bonds5

About ethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate

ethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate (PubChem CID 64662354) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is ethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate
PubChem CID64662354
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Nameethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate
SMILESCCOC(=O)C(CC)N1CCC(C(N)=S)CC1
InChIInChI=1S/C12H22N2O2S/c1-3-10(12(15)16-4-2)14-7-5-9(6-8-14)11(13)17/h9-10H,3-8H2,1-2H3,(H2,13,17)
InChIKeyOMKZGUXVPZETQU-UHFFFAOYSA-N
XLogP1.33
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-methylpiperidin-1-yl)butanoate
CID 64663481
ethyl 2-[4-(methoxymethyl)piperidin-1-yl]butanoate
CID 64660664
ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate
CID 124776571
ethyl 1-(1-ethoxy-1-oxobutan-2-yl)piperidine-3-carboxylate
CID 64663416
ethyl 2-(4-tert-butylazepan-1-yl)butanoate
CID 64661071
ethyl 2-[4-(3-aminopropoxy)piperidin-1-yl]butanoate
CID 79736574
ethyl (2R)-2-(4-hydroxypiperidin-1-yl)pentanoate
CID 95346550
ethyl 2-(2-carbamoylpyrrolidin-1-yl)butanoate
CID 64662468
ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
CID 63344052
ethyl 2-(3,4-dimethoxypyrrolidin-1-yl)butanoate
CID 103535264
ethyl 2-(4-piperidin-1-ylpiperidin-1-yl)pentanoate
CID 78964155
diethyl (2S)-2-pyrrolidin-1-ylbutanedioate
CID 7060753

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate?
The IUPAC name of ethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate (CID 64662354) is ethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate.
What is the SMILES notation for ethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate?
The canonical SMILES for ethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate is CCOC(=O)C(CC)N1CCC(C(N)=S)CC1.
What is the InChIKey of ethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate?
The InChIKey is OMKZGUXVPZETQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-3-10(12(15)16-4-2)14-7-5-9(6-8-14)11(13)17/h9-10H,3-8H2,1-2H3,(H2,13,17).
What are the key properties of ethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate?
ethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate has a molecular weight of 258.39 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate is sourced from PubChem (CID 64662354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).