N-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline

C24H31N7S2 — CID 20761069

IUPACN-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline
SMILESCCCCCCCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3nnc(SC)s3)cc2)cc1
InChIInChI=1S/C24H31N7S2/c1-4-5-6-7-8-9-18-31(2)22-16-14-21(15-17-22)26-25-19-10-12-20(13-11-19)27-28-23-29-30-24(32-3)33-23/h10-17H,4-9,18H2,1-3H3/b26-25+,28-27+
InChIKeyDJLKWUTTWYLKJL-PAMTUDGESA-N
MW481.70 g/mol
LogP8.89
Rot. Bonds13

About N-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline

N-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline (PubChem CID 20761069) has the molecular formula C24H31N7S2 and a molecular weight of 481.70 g/mol. Its IUPAC name is N-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline.

Molecular Properties

Compound NameN-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline
PubChem CID20761069
Molecular FormulaC24H31N7S2
Molecular Weight481.70 g/mol
Exact Mass481.21
IUPAC NameN-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline
SMILESCCCCCCCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3nnc(SC)s3)cc2)cc1
InChIInChI=1S/C24H31N7S2/c1-4-5-6-7-8-9-18-31(2)22-16-14-21(15-17-22)26-25-19-10-12-20(13-11-19)27-28-23-29-30-24(32-3)33-23/h10-17H,4-9,18H2,1-3H3/b26-25+,28-27+
InChIKeyDJLKWUTTWYLKJL-PAMTUDGESA-N
XLogP8.89
TPSA78.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.70
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline
CID 20761070
4-[[4-[(4-chlorophenyl)diazenyl]phenyl]diazenyl]-N-hexyl-N-methylaniline
CID 71322374
N-hexyl-N-methyl-4-[[4-(2-phenylethyl)phenyl]diazenyl]aniline
CID 71322290
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
N-butyl-4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]phenyl]diazenyl]-N-methylaniline
CID 89273655
N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline
CID 158436912
1-N,4-N-dibutyl-1-N,4-N-dimethylbenzene-1,4-diamine
CID 18699513
N-heptyl-N-methylaniline
CID 54015540
N-dodecyl-N-methylaniline;hydrochloride
CID 23333551
4-N-methyl-4-N-pentylbenzene-1,4-diamine
CID 28894857
(4-decoxyphenyl)-[5-(4-nonoxyphenyl)-1,3,4-thiadiazol-2-yl]diazene
CID 102093355
N,N'-dimethyl-N,N'-bis[4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]phenyl]pentane-1,5-diamine
CID 121364421

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline?
The IUPAC name of N-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline (CID 20761069) is N-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline.
What is the SMILES notation for N-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline?
The canonical SMILES for N-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline is CCCCCCCCN(C)c1ccc(/N=N/c2ccc(/N=N/c3nnc(SC)s3)cc2)cc1.
What is the InChIKey of N-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline?
The InChIKey is DJLKWUTTWYLKJL-PAMTUDGESA-N. The full InChI is InChI=1S/C24H31N7S2/c1-4-5-6-7-8-9-18-31(2)22-16-14-21(15-17-22)26-25-19-10-12-20(13-11-19)27-28-23-29-30-24(32-3)33-23/h10-17H,4-9,18H2,1-3H3/b26-25+,28-27+.
What are the key properties of N-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline?
N-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline has a molecular weight of 481.70 g/mol, XLogP of 8.89, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline is sourced from PubChem (CID 20761069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).