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

C17H17BrN4S2 — CID 3356222

IUPAC2-amino-6-(2-bromophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCSC1(SCC)N=C(N)C2(C#N)C(c3ccccc3Br)C12C#N
InChIInChI=1S/C17H17BrN4S2/c1-3-23-17(24-4-2)16(10-20)13(11-7-5-6-8-12(11)18)15(16,9-19)14(21)22-17/h5-8,13H,3-4H2,1-2H3,(H2,21,22)
InChIKeyPNKOJZWIWPTZQO-UHFFFAOYSA-N
MW421.39 g/mol
LogP4.10
Rot. Bonds5

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

2-amino-6-(2-bromophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3356222) has the molecular formula C17H17BrN4S2 and a molecular weight of 421.39 g/mol. Its IUPAC name is 2-amino-6-(2-bromophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(2-bromophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID3356222
Molecular FormulaC17H17BrN4S2
Molecular Weight421.39 g/mol
Exact Mass420.01
IUPAC Name2-amino-6-(2-bromophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCSC1(SCC)N=C(N)C2(C#N)C(c3ccccc3Br)C12C#N
InChIInChI=1S/C17H17BrN4S2/c1-3-23-17(24-4-2)16(10-20)13(11-7-5-6-8-12(11)18)15(16,9-19)14(21)22-17/h5-8,13H,3-4H2,1-2H3,(H2,21,22)
InChIKeyPNKOJZWIWPTZQO-UHFFFAOYSA-N
XLogP4.10
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-bromophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(2-bromophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3356222) is 2-amino-6-(2-bromophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-(2-bromophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(2-bromophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCSC1(SCC)N=C(N)C2(C#N)C(c3ccccc3Br)C12C#N.
What is the InChIKey of 2-amino-6-(2-bromophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is PNKOJZWIWPTZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4S2/c1-3-23-17(24-4-2)16(10-20)13(11-7-5-6-8-12(11)18)15(16,9-19)14(21)22-17/h5-8,13H,3-4H2,1-2H3,(H2,21,22).
What are the key properties of 2-amino-6-(2-bromophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-6-(2-bromophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 421.39 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-bromophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3356222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).