[5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate

C19H14N8O4S — CID 155699072

IUPAC[5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
SMILESN#CCCN(CCC#N)c1ccc(/N=N/c2cc(SC#N)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H14N8O4S/c20-7-1-9-25(10-2-8-21)15-5-3-14(4-6-15)23-24-16-11-19(32-13-22)18(27(30)31)12-17(16)26(28)29/h3-6,11-12H,1-2,9-10H2/b24-23+
InChIKeyOOFPGCHUZPTICJ-WCWDXBQESA-N
MW450.44 g/mol
LogP5.13
Rot. Bonds10

About [5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate

[5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate (PubChem CID 155699072) has the molecular formula C19H14N8O4S and a molecular weight of 450.44 g/mol. Its IUPAC name is [5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate.

Molecular Properties

Compound Name[5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
PubChem CID155699072
Molecular FormulaC19H14N8O4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name[5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
SMILESN#CCCN(CCC#N)c1ccc(/N=N/c2cc(SC#N)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H14N8O4S/c20-7-1-9-25(10-2-8-21)15-5-3-14(4-6-15)23-24-16-11-19(32-13-22)18(27(30)31)12-17(16)26(28)29/h3-6,11-12H,1-2,9-10H2/b24-23+
InChIKeyOOFPGCHUZPTICJ-WCWDXBQESA-N
XLogP5.13
TPSA185.61 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500450.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
CID 71327840
[5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
CID 155699076
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate
CID 57348708
3-[N-ethyl-4-[(5-nitro-1H-indazol-3-yl)diazenyl]anilino]propanenitrile
CID 136734306
(4,5-dichloro-2-nitrophenyl) thiocyanate
CID 143031888
methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 155699051
2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate
CID 3089599
(6-nitro-1,3-benzodioxol-5-yl) thiocyanate
CID 1210953
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840
2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate
CID 90138075
2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate
CID 165091034

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate?
The IUPAC name of [5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate (CID 155699072) is [5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate.
What is the SMILES notation for [5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate?
The canonical SMILES for [5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate is N#CCCN(CCC#N)c1ccc(/N=N/c2cc(SC#N)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of [5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate?
The InChIKey is OOFPGCHUZPTICJ-WCWDXBQESA-N. The full InChI is InChI=1S/C19H14N8O4S/c20-7-1-9-25(10-2-8-21)15-5-3-14(4-6-15)23-24-16-11-19(32-13-22)18(27(30)31)12-17(16)26(28)29/h3-6,11-12H,1-2,9-10H2/b24-23+.
What are the key properties of [5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate?
[5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate has a molecular weight of 450.44 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate is sourced from PubChem (CID 155699072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).