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

C22H28N4S2 — CID 3365833

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

2-amino-4,4-bis(butylsulfanyl)-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3365833) has the molecular formula C22H28N4S2 and a molecular weight of 412.63 g/mol. Its IUPAC name is 2-amino-4,4-bis(butylsulfanyl)-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-4,4-bis(butylsulfanyl)-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• PubChem CID: 3365833
• Molecular Formula: C22H28N4S2
• Molecular Weight: 412.63 g/mol
• Exact Mass: 412.18
• IUPAC Name: 2-amino-4,4-bis(butylsulfanyl)-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• SMILES: CCCCSC1(SCCCC)N=C(N)C2(C#N)C(c3ccc(C)cc3)C12C#N
• InChI: InChI=1S/C22H28N4S2/c1-4-6-12-27-22(28-13-7-5-2)21(15-24)18(17-10-8-16(3)9-11-17)20(21,14-23)19(25)26-22/h8-11,18H,4-7,12-13H2,1-3H3,(H2,25,26)
• InChIKey: KOTRXPQAMIALRN-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 85.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.63
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-4,4-bis(butylsulfanyl)-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3365833) is 2-amino-4,4-bis(butylsulfanyl)-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

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

The canonical SMILES for 2-amino-4,4-bis(butylsulfanyl)-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCCCSC1(SCCCC)N=C(N)C2(C#N)C(c3ccc(C)cc3)C12C#N.

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

The InChIKey is KOTRXPQAMIALRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4S2/c1-4-6-12-27-22(28-13-7-5-2)21(15-24)18(17-10-8-16(3)9-11-17)20(21,14-23)19(25)26-22/h8-11,18H,4-7,12-13H2,1-3H3,(H2,25,26).

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

2-amino-4,4-bis(butylsulfanyl)-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 412.63 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,4-bis(butylsulfanyl)-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3365833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).