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866251-89-0 molecular structure
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1-(6-nitro-1H-1,2,3-benzotriazol-1-yl)hexane-1-thione

ChemBase ID: 175195
Molecular Formular: C12H14N4O2S
Molecular Mass: 278.33016
Monoisotopic Mass: 278.08374671
SMILES and InChIs

SMILES:
c1c(cc2c(c1)nnn2C(=S)CCCCC)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc2c(cc1)nnn2C(=S)CCCCC
InChI:
InChI=1S/C12H14N4O2S/c1-2-3-4-5-12(19)15-11-8-9(16(17)18)6-7-10(11)13-14-15/h6-8H,2-5H2,1H3
InChIKey:
PUUFFWRRQOGAHS-UHFFFAOYSA-N

Cite this record

CBID:175195 http://www.chembase.cn/molecule-175195.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-nitro-1H-1,2,3-benzotriazol-1-yl)hexane-1-thione
IUPAC Traditional name
1-(6-nitro-1,2,3-benzotriazol-1-yl)hexane-1-thione
Synonyms
1-(6-Nitro-1H-benzotriazol-1-yl)-1-hexanethione
6-Nitro-1-(1-thioxohexyl)- 1H-benzotriazole
1-(6-Nitrobenzotriazol-1-yl)hexane-1-thione
CAS Number
866251-89-0
PubChem SID
164231105
PubChem CID
11659154

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N493595 external link Add to cart
PubChem 11659154 external link
Data Source Data ID Price
TRC
N493595 external link Add to cart Please log in.
Data Source Data ID
PubChem 11659154 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4851868  LogD (pH = 7.4) 3.4851868 
Log P 3.4851868  Molar Refractivity 77.0739 cm3
Polarizability 30.124756 Å3 Polar Surface Area 76.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N493595 external link
Used in the preparation of benzotriazolethioacylation reagents. Thioamides exhibit broad biological activity as pesticidal, fungicidal and anthelmintic agents.

REFERENCES

REFERENCES

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  • • Bell, F., et al.: J. Med. Chem., 38, 4929(1995)
  • • Meeson, J., et al.: J. Antimicrob. Chemother., 25, 103 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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