2-amino-4-ethylsulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile

C14H18N4S — CID 646395

IUPAC2-amino-4-ethylsulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile
SMILESCCSC1=C(C#N)C2(CCCCC2)C(C#N)=C(N)N1
InChIInChI=1S/C14H18N4S/c1-2-19-13-11(9-16)14(6-4-3-5-7-14)10(8-15)12(17)18-13/h18H,2-7,17H2,1H3
InChIKeyVQJJMWHLZBZZJZ-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.72
Rot. Bonds2

About 2-amino-4-ethylsulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile

2-amino-4-ethylsulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile (PubChem CID 646395) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-amino-4-ethylsulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-ethylsulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile
PubChem CID646395
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name2-amino-4-ethylsulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile
SMILESCCSC1=C(C#N)C2(CCCCC2)C(C#N)=C(N)N1
InChIInChI=1S/C14H18N4S/c1-2-19-13-11(9-16)14(6-4-3-5-7-14)10(8-15)12(17)18-13/h18H,2-7,17H2,1H3
InChIKeyVQJJMWHLZBZZJZ-UHFFFAOYSA-N
XLogP2.72
TPSA85.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethylsulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-4-ethylsulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile (CID 646395) is 2-amino-4-ethylsulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-ethylsulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-ethylsulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile is CCSC1=C(C#N)C2(CCCCC2)C(C#N)=C(N)N1.
What is the InChIKey of 2-amino-4-ethylsulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile?
The InChIKey is VQJJMWHLZBZZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-2-19-13-11(9-16)14(6-4-3-5-7-14)10(8-15)12(17)18-13/h18H,2-7,17H2,1H3.
What are the key properties of 2-amino-4-ethylsulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile?
2-amino-4-ethylsulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile has a molecular weight of 274.39 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethylsulfanyl-3-azaspiro[5.5]undeca-1,4-diene-1,5-dicarbonitrile is sourced from PubChem (CID 646395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).