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

C25H34N4OS2 — CID 3363533

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

2-amino-4,4-bis(ethylsulfanyl)-6-(4-octoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3363533) has the molecular formula C25H34N4OS2 and a molecular weight of 470.71 g/mol. Its IUPAC name is 2-amino-4,4-bis(ethylsulfanyl)-6-(4-octoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

• Compound Name: 2-amino-4,4-bis(ethylsulfanyl)-6-(4-octoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• PubChem CID: 3363533
• Molecular Formula: C25H34N4OS2
• Molecular Weight: 470.71 g/mol
• Exact Mass: 470.22
• IUPAC Name: 2-amino-4,4-bis(ethylsulfanyl)-6-(4-octoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
• SMILES: CCCCCCCCOc1ccc(C2C3(C#N)C(N)=NC(SCC)(SCC)C23C#N)cc1
• InChI: InChI=1S/C25H34N4OS2/c1-4-7-8-9-10-11-16-30-20-14-12-19(13-15-20)21-23(17-26)22(28)29-25(31-5-2,32-6-3)24(21,23)18-27/h12-15,21H,4-11,16H2,1-3H3,(H2,28,29)
• InChIKey: DTTMMRFKXFCZBM-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 95.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.71
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-amino-4,4-bis(ethylsulfanyl)-6-(4-octoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3363533) is 2-amino-4,4-bis(ethylsulfanyl)-6-(4-octoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

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

The canonical SMILES for 2-amino-4,4-bis(ethylsulfanyl)-6-(4-octoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCCCCCCCOc1ccc(C2C3(C#N)C(N)=NC(SCC)(SCC)C23C#N)cc1.

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

The InChIKey is DTTMMRFKXFCZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4OS2/c1-4-7-8-9-10-11-16-30-20-14-12-19(13-15-20)21-23(17-26)22(28)29-25(31-5-2,32-6-3)24(21,23)18-27/h12-15,21H,4-11,16H2,1-3H3,(H2,28,29).

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

2-amino-4,4-bis(ethylsulfanyl)-6-(4-octoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 470.71 g/mol, XLogP of 6.07, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,4-bis(ethylsulfanyl)-6-(4-octoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3363533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).