N-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide

C12H20N2O2S — CID 75415321

IUPACN-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
SMILESC=C(C)CNC(=S)N1CCC2(CC1)OCCO2
InChIInChI=1S/C12H20N2O2S/c1-10(2)9-13-11(17)14-5-3-12(4-6-14)15-7-8-16-12/h1,3-9H2,2H3,(H,13,17)
InChIKeyMTKCGONSBOEARO-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.28
Rot. Bonds2

About N-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide

N-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide (PubChem CID 75415321) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound NameN-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
PubChem CID75415321
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC NameN-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
SMILESC=C(C)CNC(=S)N1CCC2(CC1)OCCO2
InChIInChI=1S/C12H20N2O2S/c1-10(2)9-13-11(17)14-5-3-12(4-6-14)15-7-8-16-12/h1,3-9H2,2H3,(H,13,17)
InChIKeyMTKCGONSBOEARO-UHFFFAOYSA-N
XLogP1.28
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of N-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide (CID 75415321) is N-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for N-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for N-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide is C=C(C)CNC(=S)N1CCC2(CC1)OCCO2.
What is the InChIKey of N-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The InChIKey is MTKCGONSBOEARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-10(2)9-13-11(17)14-5-3-12(4-6-14)15-7-8-16-12/h1,3-9H2,2H3,(H,13,17).
What are the key properties of N-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
N-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide has a molecular weight of 256.37 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylprop-2-enyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 75415321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).