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

C24H32N4O3S2 — CID 3384478

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

2-amino-4,4-bis(butylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3384478) has the molecular formula C24H32N4O3S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is 2-amino-4,4-bis(butylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-4,4-bis(butylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• PubChem CID: 3384478
• Molecular Formula: C24H32N4O3S2
• Molecular Weight: 488.68 g/mol
• Exact Mass: 488.19
• IUPAC Name: 2-amino-4,4-bis(butylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• SMILES: CCCCSC1(SCCCC)N=C(N)C2(C#N)C(c3c(OC)cc(OC)cc3OC)C12C#N
• InChI: InChI=1S/C24H32N4O3S2/c1-6-8-10-32-24(33-11-9-7-2)23(15-26)20(22(23,14-25)21(27)28-24)19-17(30-4)12-16(29-3)13-18(19)31-5/h12-13,20H,6-11H2,1-5H3,(H2,27,28)
• InChIKey: DYVVSOJSCZHYCS-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 113.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.68
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?

The IUPAC name of 2-amino-4,4-bis(butylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3384478) is 2-amino-4,4-bis(butylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

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

The canonical SMILES for 2-amino-4,4-bis(butylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCCCSC1(SCCCC)N=C(N)C2(C#N)C(c3c(OC)cc(OC)cc3OC)C12C#N.

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

The InChIKey is DYVVSOJSCZHYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S2/c1-6-8-10-32-24(33-11-9-7-2)23(15-26)20(22(23,14-25)21(27)28-24)19-17(30-4)12-16(29-3)13-18(19)31-5/h12-13,20H,6-11H2,1-5H3,(H2,27,28).

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

2-amino-4,4-bis(butylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 488.68 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,4-bis(butylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3384478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).