[5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate

C18H19N7O6S2 — CID 155699076

IUPAC[5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
SMILESCCN(CC)c1ccc(/N=N/c2cc(SC#N)c([N+](=O)[O-])cc2[N+](=O)[O-])c(NS(C)(=O)=O)c1
InChIInChI=1S/C18H19N7O6S2/c1-4-23(5-2)12-6-7-13(14(8-12)22-33(3,30)31)20-21-15-9-18(32-11-19)17(25(28)29)10-16(15)24(26)27/h6-10,22H,4-5H2,1-3H3/b21-20+
InChIKeyJETYZCPBTMXNSE-QZQOTICOSA-N
MW493.53 g/mol
LogP4.71
Rot. Bonds10

About [5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate

[5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate (PubChem CID 155699076) has the molecular formula C18H19N7O6S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is [5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate.

Molecular Properties

Compound Name[5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
PubChem CID155699076
Molecular FormulaC18H19N7O6S2
Molecular Weight493.53 g/mol
Exact Mass493.08
IUPAC Name[5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
SMILESCCN(CC)c1ccc(/N=N/c2cc(SC#N)c([N+](=O)[O-])cc2[N+](=O)[O-])c(NS(C)(=O)=O)c1
InChIInChI=1S/C18H19N7O6S2/c1-4-23(5-2)12-6-7-13(14(8-12)22-33(3,30)31)20-21-15-9-18(32-11-19)17(25(28)29)10-16(15)24(26)27/h6-10,22H,4-5H2,1-3H3/b21-20+
InChIKeyJETYZCPBTMXNSE-QZQOTICOSA-N
XLogP4.71
TPSA184.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
CID 155699072
N-[5-(diethylamino)-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]phenyl]propanamide
CID 155150461
N-[5-(diethylamino)-2-[(2,4-dinitro-5-propoxyphenyl)diazenyl]phenyl]acetamide
CID 10994155
methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 155699051
N-[2-[(3-cyano-5-nitrothiophen-2-yl)diazenyl]-5-(diethylamino)phenyl]propanamide
CID 139603167
N-[2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 20650745
bis(5-(diethylamino)-2-[(2-hydroxy-4-nitrophenyl)diazenyl]phenol);vanadium
CID 171731418
methyl N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]carbamate
CID 21413081
N-[5-[bis(prop-2-enyl)amino]-2-[(2-cyano-4,6-dinitrophenyl)diazenyl]phenyl]acetamide
CID 101054953
4-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-3-nitrobenzonitrile
CID 71327840
5-(diethylamino)-2-[(2-hydroxy-5-nitrophenyl)diazenyl]phenol
CID 135608350
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate?
The IUPAC name of [5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate (CID 155699076) is [5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate.
What is the SMILES notation for [5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate?
The canonical SMILES for [5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate is CCN(CC)c1ccc(/N=N/c2cc(SC#N)c([N+](=O)[O-])cc2[N+](=O)[O-])c(NS(C)(=O)=O)c1.
What is the InChIKey of [5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate?
The InChIKey is JETYZCPBTMXNSE-QZQOTICOSA-N. The full InChI is InChI=1S/C18H19N7O6S2/c1-4-23(5-2)12-6-7-13(14(8-12)22-33(3,30)31)20-21-15-9-18(32-11-19)17(25(28)29)10-16(15)24(26)27/h6-10,22H,4-5H2,1-3H3/b21-20+.
What are the key properties of [5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate?
[5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate has a molecular weight of 493.53 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate is sourced from PubChem (CID 155699076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).