3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid

C14H23N3O2S — CID 87595084

IUPAC3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(C(=O)S)CC2
InChIInChI=1S/C14H23N3O2S/c1-4-7-17-12(18)11(10(2)3)15-14(17)5-8-16(9-6-14)13(19)20/h4,10-11,15H,1,5-9H2,2-3H3,(H,19,20)
InChIKeyJTTGBIHBHPHBPM-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.47
Rot. Bonds3

About 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid

3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid (PubChem CID 87595084) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid.

Molecular Properties

Compound Name3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
PubChem CID87595084
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(C(=O)S)CC2
InChIInChI=1S/C14H23N3O2S/c1-4-7-17-12(18)11(10(2)3)15-14(17)5-8-16(9-6-14)13(19)20/h4,10-11,15H,1,5-9H2,2-3H3,(H,19,20)
InChIKeyJTTGBIHBHPHBPM-UHFFFAOYSA-N
XLogP1.47
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid?
The IUPAC name of 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid (CID 87595084) is 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid.
What is the SMILES notation for 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid?
The canonical SMILES for 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid is C=CCN1C(=O)C(C(C)C)NC12CCN(C(=O)S)CC2.
What is the InChIKey of 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid?
The InChIKey is JTTGBIHBHPHBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-4-7-17-12(18)11(10(2)3)15-14(17)5-8-16(9-6-14)13(19)20/h4,10-11,15H,1,5-9H2,2-3H3,(H,19,20).
What are the key properties of 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid?
3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid has a molecular weight of 297.42 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid is sourced from PubChem (CID 87595084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).