potassium 1,5-dicyano-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-4-thiolate

C12H13KN4OS — CID 3908217

IUPACpotassium 1,5-dicyano-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-4-thiolate
SMILESCN1CCC2(CC1)C(C#N)=C([S-])NC(=O)C2C#N.[K+]
InChIInChI=1S/C12H14N4OS.K/c1-16-4-2-12(3-5-16)8(6-13)10(17)15-11(18)9(12)7-14;/h8,18H,2-5H2,1H3,(H,15,17);/q;+1/p-1
InChIKeyDHJIIIYTGAOWPW-UHFFFAOYSA-M
MW300.43 g/mol
LogP-2.75
Rot. Bonds

About potassium 1,5-dicyano-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-4-thiolate

potassium 1,5-dicyano-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-4-thiolate (PubChem CID 3908217) has the molecular formula C12H13KN4OS and a molecular weight of 300.43 g/mol. Its IUPAC name is potassium 1,5-dicyano-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-4-thiolate.

Molecular Properties

Compound Namepotassium 1,5-dicyano-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-4-thiolate
PubChem CID3908217
Molecular FormulaC12H13KN4OS
Molecular Weight300.43 g/mol
Exact Mass300.04
IUPAC Namepotassium 1,5-dicyano-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-4-thiolate
SMILESCN1CCC2(CC1)C(C#N)=C([S-])NC(=O)C2C#N.[K+]
InChIInChI=1S/C12H14N4OS.K/c1-16-4-2-12(3-5-16)8(6-13)10(17)15-11(18)9(12)7-14;/h8,18H,2-5H2,1H3,(H,15,17);/q;+1/p-1
InChIKeyDHJIIIYTGAOWPW-UHFFFAOYSA-M
XLogP-2.75
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 5-2.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 1,5-dicyano-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-4-thiolate?
The IUPAC name of potassium 1,5-dicyano-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-4-thiolate (CID 3908217) is potassium 1,5-dicyano-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-4-thiolate.
What is the SMILES notation for potassium 1,5-dicyano-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-4-thiolate?
The canonical SMILES for potassium 1,5-dicyano-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-4-thiolate is CN1CCC2(CC1)C(C#N)=C([S-])NC(=O)C2C#N.[K+].
What is the InChIKey of potassium 1,5-dicyano-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-4-thiolate?
The InChIKey is DHJIIIYTGAOWPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14N4OS.K/c1-16-4-2-12(3-5-16)8(6-13)10(17)15-11(18)9(12)7-14;/h8,18H,2-5H2,1H3,(H,15,17);/q;+1/p-1.
What are the key properties of potassium 1,5-dicyano-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-4-thiolate?
potassium 1,5-dicyano-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-4-thiolate has a molecular weight of 300.43 g/mol, XLogP of -2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,5-dicyano-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-4-thiolate is sourced from PubChem (CID 3908217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).