Home > Compound List > Compound details
1228182-47-5 molecular structure
click picture or here to close

(2H3)methyl N-[6-(phenylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate

ChemBase ID: 157453
Molecular Formular: C15H13N3O2S
Molecular Mass: 299.34762
Monoisotopic Mass: 299.07284767
SMILES and InChIs

SMILES:
COC(=O)Nc1[nH]c2ccc(cc2n1)Sc1ccccc1
Canonical SMILES:
COC(=O)Nc1[nH]c2c(n1)cc(cc2)Sc1ccccc1
InChI:
InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)
InChIKey:
HDDSHPAODJUKPD-UHFFFAOYSA-N

Cite this record

CBID:157453 http://www.chembase.cn/molecule-157453.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H3)methyl N-[6-(phenylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate
(2H3)methyl N-[5-(phenylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate
IUPAC Traditional name
(2H3)methyl N-[5-(phenylsulfanyl)-3H-1,3-benzodiazol-2-yl]carbamate
(2H3)methyl N-[5-(phenylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate
Synonyms
Safe-Guard-d3
Fenbendazole-d3
N-[6-(Phenylthio)-1H-benzimidazol-2-yl]carbamic Acid Methyl-d3 Ester
2-[(Methoxy-d3)carbonylamino]-5-(phenylthio)benzimidazole
Axilur-d3
Fenbendazol-d3
Fenbion-d3
HOE 881-d3
(Methyl-d3) 5-(Phenylthio)-2-benzimidazolecarbamate
Methyl-d3 [5-(Phenylthio)-1H-benzimidazol-2-yl]carbamate
Panacur-d3
Fenbendazole-d3
Methyl-d3 5-(phenylthio)-2-benzimidazolecarbamate
芬苯达唑-d3
甲基-d3 5-(苯硫基)-2-苯并咪唑氨基甲酸酯
CAS Number
1228182-47-5
MDL Number
MFCD16652570
PubChem SID
162251590
PubChem CID
71312505

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71312505 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.396978  H Acceptors
H Donor LogD (pH = 5.5) 3.9688258 
LogD (pH = 7.4) 3.985416  Log P 3.989505 
Molar Refractivity 83.6125 cm3 Polarizability 32.851303 Å3
Polar Surface Area 67.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+3 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C15D3H10N3O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 32567 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Toronto Research Chemicals - F246752 external link
Labelled Fenbendazole (F246750). An anthelmintic (Nematodes).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Baeder, C., et al.: Experientia, 30, 753 (1974)
  • • Van der Put, E., et al.: J. Immunol., 173, 818 (1974)
  • • Frasca, D., et al.: J. Immunol., 175, 6633 (1974)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle