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1174907-03-9 molecular structure
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3-benzyl-6-(methylsulfanyl)-1,2,3,4-tetrahydro-1,3,5-triazine hydroiodide

ChemBase ID: 178389
Molecular Formular: C11H16IN3S
Molecular Mass: 349.23431
Monoisotopic Mass: 349.01096653
SMILES and InChIs

SMILES:
N1C(=NCN(C1)Cc1ccccc1)SC.I
Canonical SMILES:
CSC1=NCN(CN1)Cc1ccccc1.I
InChI:
InChI=1S/C11H15N3S.HI/c1-15-11-12-8-14(9-13-11)7-10-5-3-2-4-6-10;/h2-6H,7-9H2,1H3,(H,12,13);1H
InChIKey:
HJIHGJMBPQDZCA-UHFFFAOYSA-N

Cite this record

CBID:178389 http://www.chembase.cn/molecule-178389.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-benzyl-6-(methylsulfanyl)-1,2,3,4-tetrahydro-1,3,5-triazine hydroiodide
IUPAC Traditional name
1-benzyl-4-(methylsulfanyl)-3,6-dihydro-2H-1,3,5-triazine hydroiodide
Synonyms
1-Benzyl-1,2,3,6-tetrahydro-4-(methylthio)-1,3,5-triazine Hydriodide
1,2,3,6-Tetrahydro-4-(methylthio)-1-(phenylmethyl)-1,3,5-triazine Hydroiodide
CAS Number
1174907-03-9
PubChem SID
164234299
PubChem CID
2806873

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC T293990 external link Add to cart
PubChem 2806873 external link
Data Source Data ID Price
TRC
T293990 external link Add to cart Please log in.
Data Source Data ID
PubChem 2806873 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.954681  H Acceptors
H Donor LogD (pH = 5.5) 1.7563628 
LogD (pH = 7.4) 2.664061  Log P 2.7065406 
Molar Refractivity 64.5174 cm3 Polarizability 25.286497 Å3
Polar Surface Area 27.63 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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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