N-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide

C11H18N2O2S — CID 3766058

IUPACN-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
SMILESC=CCNC(=S)N1CCC2(CC1)OCCO2
InChIInChI=1S/C11H18N2O2S/c1-2-5-12-10(16)13-6-3-11(4-7-13)14-8-9-15-11/h2H,1,3-9H2,(H,12,16)
InChIKeySFBWZAPYSADROK-UHFFFAOYSA-N
MW242.34 g/mol
LogP0.89
Rot. Bonds2

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

N-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide (PubChem CID 3766058) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is N-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound NameN-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
PubChem CID3766058
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC NameN-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
SMILESC=CCNC(=S)N1CCC2(CC1)OCCO2
InChIInChI=1S/C11H18N2O2S/c1-2-5-12-10(16)13-6-3-11(4-7-13)14-8-9-15-11/h2H,1,3-9H2,(H,12,16)
InChIKeySFBWZAPYSADROK-UHFFFAOYSA-N
XLogP0.89
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 50.89
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-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of N-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide (CID 3766058) is N-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for N-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for N-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide is C=CCNC(=S)N1CCC2(CC1)OCCO2.
What is the InChIKey of N-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The InChIKey is SFBWZAPYSADROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-2-5-12-10(16)13-6-3-11(4-7-13)14-8-9-15-11/h2H,1,3-9H2,(H,12,16).
What are the key properties of N-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
N-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide has a molecular weight of 242.34 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 3766058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).