(1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile

C20H28N4S2 — CID 22489753

IUPAC(1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
SMILESCCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@@H]3C=C[C@H](CC3)[C@@]12C#N
InChIInChI=1S/C20H28N4S2/c1-3-5-11-25-20(26-12-6-4-2)19(14-22)16-9-7-15(8-10-16)18(19,13-21)17(23)24-20/h7,9,15-16H,3-6,8,10-12H2,1-2H3,(H2,23,24)/t15-,16-,18-,19-/m1/s1
InChIKeyIKXHYTTVFRPNQZ-PSBWJHGTSA-N
MW388.61 g/mol
LogP4.69
Rot. Bonds8

About (1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile

(1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile (PubChem CID 22489753) has the molecular formula C20H28N4S2 and a molecular weight of 388.61 g/mol. Its IUPAC name is (1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile.

Molecular Properties

Compound Name(1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
PubChem CID22489753
Molecular FormulaC20H28N4S2
Molecular Weight388.61 g/mol
Exact Mass388.18
IUPAC Name(1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
SMILESCCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@@H]3C=C[C@H](CC3)[C@@]12C#N
InChIInChI=1S/C20H28N4S2/c1-3-5-11-25-20(26-12-6-4-2)19(14-22)16-9-7-15(8-10-16)18(19,13-21)17(23)24-20/h7,9,15-16H,3-6,8,10-12H2,1-2H3,(H2,23,24)/t15-,16-,18-,19-/m1/s1
InChIKeyIKXHYTTVFRPNQZ-PSBWJHGTSA-N
XLogP4.69
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile with MolForge

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Related Compounds

(1R,2S,6S,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
CID 7460646
2-amino-4,4-bis(butylsulfanyl)-6-(4-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3365833
2-amino-4,4-bis(butylsulfanyl)-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3384478
2-amino-4,4-bis(butylsulfanyl)-6-(3-phenoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3365144
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(ethylsulfanyl)-6-(4-octoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3363533
2-amino-6-(2,5-dimethoxyphenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3386029
(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-6-(2-chloro-5-nitrophenyl)-4,4-bis(propylsulfanyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3381963
(1S,2R,6R,7R)-3-amino-5-oxo-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
CID 11879314
(1S,2S,6R,7S)-3-amino-5,5-dimethoxy-4-azoniatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile
CID 23351887
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
The IUPAC name of (1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile (CID 22489753) is (1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile.
What is the SMILES notation for (1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
The canonical SMILES for (1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile is CCCCSC1(SCCCC)N=C(N)[C@@]2(C#N)[C@@H]3C=C[C@H](CC3)[C@@]12C#N.
What is the InChIKey of (1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
The InChIKey is IKXHYTTVFRPNQZ-PSBWJHGTSA-N. The full InChI is InChI=1S/C20H28N4S2/c1-3-5-11-25-20(26-12-6-4-2)19(14-22)16-9-7-15(8-10-16)18(19,13-21)17(23)24-20/h7,9,15-16H,3-6,8,10-12H2,1-2H3,(H2,23,24)/t15-,16-,18-,19-/m1/s1.
What are the key properties of (1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile?
(1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile has a molecular weight of 388.61 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-3-amino-5,5-bis(butylsulfanyl)-4-azatricyclo[5.2.2.02,6]undeca-3,8-diene-2,6-dicarbonitrile is sourced from PubChem (CID 22489753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).