(1S)-2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

C14H18N4OS — CID 722120

IUPAC(1S)-2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCC(C)N1C(=O)[C@H](C#N)C2(CCNCC2)C(C#N)=C1S
InChIInChI=1S/C14H18N4OS/c1-9(2)18-12(19)10(7-15)14(3-5-17-6-4-14)11(8-16)13(18)20/h9-10,17,20H,3-6H2,1-2H3/t10-/m0/s1
InChIKeyQRZLTRKAUBEWQW-JTQLQIEISA-N
MW290.39 g/mol
LogP1.41
Rot. Bonds1

About (1S)-2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

(1S)-2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 722120) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is (1S)-2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name(1S)-2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
PubChem CID722120
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name(1S)-2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCC(C)N1C(=O)[C@H](C#N)C2(CCNCC2)C(C#N)=C1S
InChIInChI=1S/C14H18N4OS/c1-9(2)18-12(19)10(7-15)14(3-5-17-6-4-14)11(8-16)13(18)20/h9-10,17,20H,3-6H2,1-2H3/t10-/m0/s1
InChIKeyQRZLTRKAUBEWQW-JTQLQIEISA-N
XLogP1.41
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The IUPAC name of (1S)-2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 722120) is (1S)-2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.
What is the SMILES notation for (1S)-2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The canonical SMILES for (1S)-2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is CC(C)N1C(=O)[C@H](C#N)C2(CCNCC2)C(C#N)=C1S.
What is the InChIKey of (1S)-2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The InChIKey is QRZLTRKAUBEWQW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N4OS/c1-9(2)18-12(19)10(7-15)14(3-5-17-6-4-14)11(8-16)13(18)20/h9-10,17,20H,3-6H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
(1S)-2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 290.39 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-oxo-3-propan-2-yl-4-sulfanyl-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 722120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).