2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid

C22H25N3O2S — CID 87595185

IUPAC2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
SMILESO=C(S)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C22H25N3O2S/c26-20-19(15-17-7-3-1-4-8-17)23-22(11-13-24(14-12-22)21(27)28)25(20)16-18-9-5-2-6-10-18/h1-10,19,23H,11-16H2,(H,27,28)
InChIKeyFCWUOBCSWLOFLQ-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.07
Rot. Bonds4

About 2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid

2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid (PubChem CID 87595185) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid.

Molecular Properties

Compound Name2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
PubChem CID87595185
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid
SMILESO=C(S)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C22H25N3O2S/c26-20-19(15-17-7-3-1-4-8-17)23-22(11-13-24(14-12-22)21(27)28)25(20)16-18-9-5-2-6-10-18/h1-10,19,23H,11-16H2,(H,27,28)
InChIKeyFCWUOBCSWLOFLQ-UHFFFAOYSA-N
XLogP3.07
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid?
The IUPAC name of 2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid (CID 87595185) is 2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid.
What is the SMILES notation for 2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid?
The canonical SMILES for 2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid is O=C(S)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of 2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid?
The InChIKey is FCWUOBCSWLOFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-20-19(15-17-7-3-1-4-8-17)23-22(11-13-24(14-12-22)21(27)28)25(20)16-18-9-5-2-6-10-18/h1-10,19,23H,11-16H2,(H,27,28).
What are the key properties of 2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid?
2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid has a molecular weight of 395.53 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibenzyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid is sourced from PubChem (CID 87595185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).