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529489-25-6 molecular structure
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5-[(3-bromophenyl)methyl]-1,3,5-triazinane-2-thione

ChemBase ID: 163023
Molecular Formular: C10H12BrN3S
Molecular Mass: 286.19138
Monoisotopic Mass: 284.9935304
SMILES and InChIs

SMILES:
c1(cccc(c1)CN1CNC(=S)NC1)Br
Canonical SMILES:
S=C1NCN(CN1)Cc1cccc(c1)Br
InChI:
InChI=1S/C10H12BrN3S/c11-9-3-1-2-8(4-9)5-14-6-12-10(15)13-7-14/h1-4H,5-7H2,(H2,12,13,15)
InChIKey:
AWFRNSPBYQYYCX-UHFFFAOYSA-N

Cite this record

CBID:163023 http://www.chembase.cn/molecule-163023.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3-bromophenyl)methyl]-1,3,5-triazinane-2-thione
IUPAC Traditional name
5-[(3-bromophenyl)methyl]-1,3,5-triazinane-2-thione
Synonyms
5-[(3-Bromophenyl)methyl]tetrahydro-1,3,5-triazine-2(1H)-thione
CAS Number
529489-25-6
PubChem SID
162257158
PubChem CID
4767243

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B686540 external link Add to cart
PubChem 4767243 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 4767243 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.773778  H Acceptors
H Donor LogD (pH = 5.5) 2.533758 
LogD (pH = 7.4) 2.5339305  Log P 2.533935 
Molar Refractivity 68.8314 cm3 Polarizability 26.912884 Å3
Polar Surface Area 27.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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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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