4-amino-5-cyano-2-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide

C13H18N4OS — CID 2906384

IUPAC4-amino-5-cyano-2-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide
SMILESCSC1=NC(N)=C(C#N)C2(CCCCC2)C1C(N)=O
InChIInChI=1S/C13H18N4OS/c1-19-12-9(11(16)18)13(5-3-2-4-6-13)8(7-14)10(15)17-12/h9H,2-6,15H2,1H3,(H2,16,18)
InChIKeyBJEKFIDYUOLSGO-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.51
Rot. Bonds1

About 4-amino-5-cyano-2-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide

4-amino-5-cyano-2-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide (PubChem CID 2906384) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-amino-5-cyano-2-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name4-amino-5-cyano-2-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide
PubChem CID2906384
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name4-amino-5-cyano-2-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide
SMILESCSC1=NC(N)=C(C#N)C2(CCCCC2)C1C(N)=O
InChIInChI=1S/C13H18N4OS/c1-19-12-9(11(16)18)13(5-3-2-4-6-13)8(7-14)10(15)17-12/h9H,2-6,15H2,1H3,(H2,16,18)
InChIKeyBJEKFIDYUOLSGO-UHFFFAOYSA-N
XLogP1.51
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyano-2-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide?
The IUPAC name of 4-amino-5-cyano-2-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide (CID 2906384) is 4-amino-5-cyano-2-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide.
What is the SMILES notation for 4-amino-5-cyano-2-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide?
The canonical SMILES for 4-amino-5-cyano-2-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide is CSC1=NC(N)=C(C#N)C2(CCCCC2)C1C(N)=O.
What is the InChIKey of 4-amino-5-cyano-2-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide?
The InChIKey is BJEKFIDYUOLSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-19-12-9(11(16)18)13(5-3-2-4-6-13)8(7-14)10(15)17-12/h9H,2-6,15H2,1H3,(H2,16,18).
What are the key properties of 4-amino-5-cyano-2-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide?
4-amino-5-cyano-2-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide has a molecular weight of 278.38 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyano-2-methylsulfanyl-3-azaspiro[5.5]undeca-2,4-diene-1-carboxamide is sourced from PubChem (CID 2906384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).