S-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate

C26H35N5O6S3 — CID 102418467

IUPACS-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate
SMILESCC(=O)SCCCCCCN(CCCCCCSC(C)=O)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H35N5O6S3/c1-20(32)38-17-9-5-3-7-15-29(16-8-4-6-10-18-39-21(2)33)23-13-11-22(12-14-23)27-28-26-24(30(34)35)19-25(40-26)31(36)37/h11-14,19H,3-10,15-18H2,1-2H3/b28-27+
InChIKeyAKQGMYAEYRSPMD-BYYHNAKLSA-N
MW609.80 g/mol
LogP8.47
Rot. Bonds19

About S-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate

S-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate (PubChem CID 102418467) has the molecular formula C26H35N5O6S3 and a molecular weight of 609.80 g/mol. Its IUPAC name is S-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate.

Molecular Properties

Compound NameS-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate
PubChem CID102418467
Molecular FormulaC26H35N5O6S3
Molecular Weight609.80 g/mol
Exact Mass609.17
IUPAC NameS-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate
SMILESCC(=O)SCCCCCCN(CCCCCCSC(C)=O)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H35N5O6S3/c1-20(32)38-17-9-5-3-7-15-29(16-8-4-6-10-18-39-21(2)33)23-13-11-22(12-14-23)27-28-26-24(30(34)35)19-25(40-26)31(36)37/h11-14,19H,3-10,15-18H2,1-2H3/b28-27+
InChIKeyAKQGMYAEYRSPMD-BYYHNAKLSA-N
XLogP8.47
TPSA148.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.80
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101054938
2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate
CID 18716005
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
2-[3-acetamido-4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[3-acetamido-4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-(2-prop-2-enoyloxyethyl)anilino]ethyl prop-2-enoate;2-[4-[(3-acetyl-5-nitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;2-[4-[(3,5-dinitrothiophen-2-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate;ethyl 2-[[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl-[2-(2-methylprop-2-enoyloxy)ethyl]amino]phenyl]diazenyl]-5-nitrothiophene-3-carboxylate
CID 158513163
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928
2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate
CID 14178295
2-[N-(2-acetyloxyethyl)-4-[(E)-2-(3,5-dinitrothiophen-2-yl)ethenyl]anilino]ethyl acetate
CID 10742741
2-[[4-[ethyl(2-phenoxyethyl)amino]phenyl]diazenyl]-5-nitrothiophene-3-carbonitrile
CID 15333610
ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate
CID 101277742
4-[[4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitrophenyl]diazenyl]-N,N-dioctylaniline
CID 165365332
5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid
CID 18927821
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840

Frequently Asked Questions

What is the IUPAC name of S-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate?
The IUPAC name of S-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate (CID 102418467) is S-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate.
What is the SMILES notation for S-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate?
The canonical SMILES for S-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate is CC(=O)SCCCCCCN(CCCCCCSC(C)=O)c1ccc(/N=N/c2sc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of S-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate?
The InChIKey is AKQGMYAEYRSPMD-BYYHNAKLSA-N. The full InChI is InChI=1S/C26H35N5O6S3/c1-20(32)38-17-9-5-3-7-15-29(16-8-4-6-10-18-39-21(2)33)23-13-11-22(12-14-23)27-28-26-24(30(34)35)19-25(40-26)31(36)37/h11-14,19H,3-10,15-18H2,1-2H3/b28-27+.
What are the key properties of S-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate?
S-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate has a molecular weight of 609.80 g/mol, XLogP of 8.47, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[N-(6-acetylsulfanylhexyl)-4-[(3,5-dinitrothiophen-2-yl)diazenyl]anilino]hexyl] ethanethioate is sourced from PubChem (CID 102418467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).