ethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate

C10H19N3O4S2 — CID 107161358

IUPACethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCC(C)(C(N)=S)CC1
InChIInChI=1S/C10H19N3O4S2/c1-3-17-9(14)12-19(15,16)13-6-4-10(2,5-7-13)8(11)18/h3-7H2,1-2H3,(H2,11,18)(H,12,14)
InChIKeyGSMCEWLUTINVRW-UHFFFAOYSA-N
MW309.41 g/mol
LogP0.37
Rot. Bonds4

About ethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate

ethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate (PubChem CID 107161358) has the molecular formula C10H19N3O4S2 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate.

Molecular Properties

Compound Nameethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate
PubChem CID107161358
Molecular FormulaC10H19N3O4S2
Molecular Weight309.41 g/mol
Exact Mass309.08
IUPAC Nameethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCC(C)(C(N)=S)CC1
InChIInChI=1S/C10H19N3O4S2/c1-3-17-9(14)12-19(15,16)13-6-4-10(2,5-7-13)8(11)18/h3-7H2,1-2H3,(H2,11,18)(H,12,14)
InChIKeyGSMCEWLUTINVRW-UHFFFAOYSA-N
XLogP0.37
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate
CID 114463635
1-(ethoxycarbonylsulfamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 114462628
methyl N-(4-carbamimidoyl-4-methylpiperidin-1-yl)sulfonylcarbamate
CID 107162799
methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate
CID 107161355
1-(methoxycarbonylsulfamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114462622
ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate
CID 104929373
methyl 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoate
CID 114465560
ethyl N-[4-(2-cyanopropan-2-yl)piperazin-1-yl]sulfonylcarbamate
CID 114463435
ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate
CID 114464489
ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate
CID 114466815
methyl 4-carbamothioyl-4-methylpiperidine-1-carboxylate
CID 107161220
4-methyl-1-(methylsulfamoyl)piperidine-4-carboxamide
CID 163619342

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate?
The IUPAC name of ethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate (CID 107161358) is ethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate.
What is the SMILES notation for ethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate?
The canonical SMILES for ethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate is CCOC(=O)NS(=O)(=O)N1CCC(C)(C(N)=S)CC1.
What is the InChIKey of ethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate?
The InChIKey is GSMCEWLUTINVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4S2/c1-3-17-9(14)12-19(15,16)13-6-4-10(2,5-7-13)8(11)18/h3-7H2,1-2H3,(H2,11,18)(H,12,14).
What are the key properties of ethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate?
ethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate has a molecular weight of 309.41 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate is sourced from PubChem (CID 107161358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).