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

C18H20N4OS2 — CID 3359957

IUPAC2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCSC1(SCC)N=C(N)C2(C#N)C(c3cccc(OC)c3)C12C#N
InChIInChI=1S/C18H20N4OS2/c1-4-24-18(25-5-2)17(11-20)14(16(17,10-19)15(21)22-18)12-7-6-8-13(9-12)23-3/h6-9,14H,4-5H2,1-3H3,(H2,21,22)
InChIKeyHMIJRXKBVDPECK-UHFFFAOYSA-N
MW372.52 g/mol
LogP3.34
Rot. Bonds6

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

2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3359957) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID3359957
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC Name2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCSC1(SCC)N=C(N)C2(C#N)C(c3cccc(OC)c3)C12C#N
InChIInChI=1S/C18H20N4OS2/c1-4-24-18(25-5-2)17(11-20)14(16(17,10-19)15(21)22-18)12-7-6-8-13(9-12)23-3/h6-9,14H,4-5H2,1-3H3,(H2,21,22)
InChIKeyHMIJRXKBVDPECK-UHFFFAOYSA-N
XLogP3.34
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127449
2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3365144
(1R,5R,6S)-2-amino-4,4-bis(ethylsulfanyl)-6-(4-fluorophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99844236
2-amino-4,4-bis(ethylsulfanyl)-6-(4-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3364407
2-amino-4,4-bis(ethylsulfanyl)-6-(4-octoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3363533
(1S,5S,6R)-2-amino-6-(2,4-dichlorophenyl)-4,4-bis(ethylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98071805
2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3386029
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127467
(1R,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98147837
2-amino-6-(4-phenylphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3373747
2-amino-4,4-bis(butylsulfanyl)-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3365833
(1S,5S,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98065762

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3359957) is 2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCSC1(SCC)N=C(N)C2(C#N)C(c3cccc(OC)c3)C12C#N.
What is the InChIKey of 2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is HMIJRXKBVDPECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS2/c1-4-24-18(25-5-2)17(11-20)14(16(17,10-19)15(21)22-18)12-7-6-8-13(9-12)23-3/h6-9,14H,4-5H2,1-3H3,(H2,21,22).
What are the key properties of 2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-4,4-bis(ethylsulfanyl)-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 372.52 g/mol, XLogP of 3.34, 6 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-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3359957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).