4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene

C21H31Cl2N3O2S — CID 157375553

About 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene

4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene (PubChem CID 157375553) has the molecular formula C21H31Cl2N3O2S and a molecular weight of 460.47 g/mol. Its IUPAC name is 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene.

Molecular Properties

• Compound Name: 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene
• PubChem CID: 157375553
• Molecular Formula: C21H31Cl2N3O2S
• Molecular Weight: 460.47 g/mol
• Exact Mass: 459.15
• IUPAC Name: 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene
• SMILES: CCCCN1C(=O)C(C(C)C)NC12CCN(C(=O)S)CC2.Clc1ccc(Cl)cc1
• InChI: InChI=1S/C15H27N3O2S.C6H4Cl2/c1-4-5-8-18-13(19)12(11(2)3)16-15(18)6-9-17(10-7-15)14(20)21;7-5-1-2-6(8)4-3-5/h11-12,16H,4-10H2,1-3H3,(H,20,21);1-4H
• InChIKey: BKHCCHBJERLUTL-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 52.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene?

The IUPAC name of 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene (CID 157375553) is 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene.

What is the SMILES notation for 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene?

The canonical SMILES for 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene is CCCCN1C(=O)C(C(C)C)NC12CCN(C(=O)S)CC2.Clc1ccc(Cl)cc1.

What is the InChIKey of 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene?

The InChIKey is BKHCCHBJERLUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2S.C6H4Cl2/c1-4-5-8-18-13(19)12(11(2)3)16-15(18)6-9-17(10-7-15)14(20)21;7-5-1-2-6(8)4-3-5/h11-12,16H,4-10H2,1-3H3,(H,20,21);1-4H.

What are the key properties of 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene?

4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene has a molecular weight of 460.47 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioic S-acid;1,4-dichlorobenzene is sourced from PubChem (CID 157375553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).