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847201-78-9 molecular structure
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7-isothiocyanato-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

ChemBase ID: 171986
Molecular Formular: C17H13N3OS
Molecular Mass: 307.36962
Monoisotopic Mass: 307.07793305
SMILES and InChIs

SMILES:
N1(C(=O)CN=C(c2c1ccc(c2)N=C=S)c1ccccc1)C
Canonical SMILES:
S=C=Nc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1
InChI:
InChI=1S/C17H13N3OS/c1-20-15-8-7-13(19-11-22)9-14(15)17(18-10-16(20)21)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKey:
LUHGKWXGSZEQRY-UHFFFAOYSA-N

Cite this record

CBID:171986 http://www.chembase.cn/molecule-171986.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-isothiocyanato-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
IUPAC Traditional name
7-isothiocyanato-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
Synonyms
1,3-Dihydro-7-isothiocyanato-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one
7-Isothiocyanato Nimetazepam
CAS Number
847201-78-9
PubChem SID
164227896
PubChem CID
56835193

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC I904050 external link Add to cart
PubChem 56835193 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 56835193 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4925065  LogD (pH = 7.4) 3.49385 
Log P 3.4938672  Molar Refractivity 92.07 cm3
Polarizability 34.16017 Å3 Polar Surface Area 45.03 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 - I904050 external link
Covalent GABAA receptor isoform covalent modification Diazepam (D416855) analog. Benzodiazepines are widely used for their anxiolytic, sedative, myorelaxant and anticonvulsant properties. Controlled substance.

REFERENCES

REFERENCES

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  • • Sanna, E., et al.: Eur. J. Pharmacol., 451, 103 (2002)
  • • Berezhnoy, D., et al.: J. Biol. Chem., 279, 3160 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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