2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C25H26N4S2 — CID 3373747

About 2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3373747) has the molecular formula C25H26N4S2 and a molecular weight of 446.65 g/mol. Its IUPAC name is 2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• PubChem CID: 3373747
• Molecular Formula: C25H26N4S2
• Molecular Weight: 446.65 g/mol
• Exact Mass: 446.16
• IUPAC Name: 2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• SMILES: CCCSC1(SCCC)N=C(N)C2(C#N)C(c3ccc(-c4ccccc4)cc3)C12C#N
• InChI: InChI=1S/C25H26N4S2/c1-3-14-30-25(31-15-4-2)24(17-27)21(23(24,16-26)22(28)29-25)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,21H,3-4,14-15H2,1-2H3,(H2,28,29)
• InChIKey: JNMVCHOOVZPUBT-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 85.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.65
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The IUPAC name of 2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3373747) is 2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

What is the SMILES notation for 2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The canonical SMILES for 2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCCSC1(SCCC)N=C(N)C2(C#N)C(c3ccc(-c4ccccc4)cc3)C12C#N.

What is the InChIKey of 2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The InChIKey is JNMVCHOOVZPUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4S2/c1-3-14-30-25(31-15-4-2)24(17-27)21(23(24,16-26)22(28)29-25)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13,21H,3-4,14-15H2,1-2H3,(H2,28,29).

What are the key properties of 2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 446.65 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3373747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).