methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate

C11H20N2O4S2 — CID 107161355

IUPACmethyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1CCC(C)(C(N)=S)CC1
InChIInChI=1S/C11H20N2O4S2/c1-8(9(14)17-3)19(15,16)13-6-4-11(2,5-7-13)10(12)18/h8H,4-7H2,1-3H3,(H2,12,18)
InChIKeyKOAZVVOZWRKLQK-UHFFFAOYSA-N
MW308.43 g/mol
LogP0.27
Rot. Bonds4

About methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate

methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate (PubChem CID 107161355) has the molecular formula C11H20N2O4S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate
PubChem CID107161355
Molecular FormulaC11H20N2O4S2
Molecular Weight308.43 g/mol
Exact Mass308.09
IUPAC Namemethyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1CCC(C)(C(N)=S)CC1
InChIInChI=1S/C11H20N2O4S2/c1-8(9(14)17-3)19(15,16)13-6-4-11(2,5-7-13)10(12)18/h8H,4-7H2,1-3H3,(H2,12,18)
InChIKeyKOAZVVOZWRKLQK-UHFFFAOYSA-N
XLogP0.27
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.27
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 methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate?
The IUPAC name of methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate (CID 107161355) is methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate.
What is the SMILES notation for methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate?
The canonical SMILES for methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate is COC(=O)C(C)S(=O)(=O)N1CCC(C)(C(N)=S)CC1.
What is the InChIKey of methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate?
The InChIKey is KOAZVVOZWRKLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S2/c1-8(9(14)17-3)19(15,16)13-6-4-11(2,5-7-13)10(12)18/h8H,4-7H2,1-3H3,(H2,12,18).
What are the key properties of methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate?
methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate has a molecular weight of 308.43 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate is sourced from PubChem (CID 107161355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).