2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

C24H28N4OS — CID 71843796

About 2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide

2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (PubChem CID 71843796) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
• PubChem CID: 71843796
• Molecular Formula: C24H28N4OS
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.20
• IUPAC Name: 2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide
• SMILES: CCCSC1=NC2(CCN(C(=O)Nc3ccccc3)CC2)N=C1c1ccc(C)cc1
• InChI: InChI=1S/C24H28N4OS/c1-3-17-30-22-21(19-11-9-18(2)10-12-19)26-24(27-22)13-15-28(16-14-24)23(29)25-20-7-5-4-6-8-20/h4-12H,3,13-17H2,1-2H3,(H,25,29)
• InChIKey: RDCQDGKKEJTDDR-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 57.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?

The IUPAC name of 2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide (CID 71843796) is 2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide.

What is the SMILES notation for 2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?

The canonical SMILES for 2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is CCCSC1=NC2(CCN(C(=O)Nc3ccccc3)CC2)N=C1c1ccc(C)cc1.

What is the InChIKey of 2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?

The InChIKey is RDCQDGKKEJTDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-3-17-30-22-21(19-11-9-18(2)10-12-19)26-24(27-22)13-15-28(16-14-24)23(29)25-20-7-5-4-6-8-20/h4-12H,3,13-17H2,1-2H3,(H,25,29).

What are the key properties of 2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide?

2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)-N-phenyl-3-propylsulfanyl-1,4,8-triazaspiro[4.5]deca-1,3-diene-8-carboxamide is sourced from PubChem (CID 71843796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).