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175204-72-5 molecular structure
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4-(adamantan-1-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

ChemBase ID: 84448
Molecular Formular: C14H20N4S
Molecular Mass: 276.4004
Monoisotopic Mass: 276.14086766
SMILES and InChIs

SMILES:
n1c(nc(nc1SC)N)C12CC3CC(C1)CC(C2)C3
Canonical SMILES:
CSc1nc(N)nc(n1)C12CC3CC(C2)CC(C1)C3
InChI:
InChI=1S/C14H20N4S/c1-19-13-17-11(16-12(15)18-13)14-5-8-2-9(6-14)4-10(3-8)7-14/h8-10H,2-7H2,1H3,(H2,15,16,17,18)
InChIKey:
DZXBHXZJWGQHNK-UHFFFAOYSA-N

Cite this record

CBID:84448 http://www.chembase.cn/molecule-84448.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(adamantan-1-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
IUPAC Traditional name
4-(adamantan-1-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
Synonyms
4-(1-adamantyl)-6-(methylthio)-1,3,5-trazin-2-amine
CAS Number
175204-72-5
MDL Number
MFCD00078505
PubChem SID
162071564
PubChem CID
2782100

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR27323 external link Add to cart Please log in.
Data Source Data ID
PubChem 2782100 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.590506  H Acceptors
H Donor LogD (pH = 5.5) 3.976403 
LogD (pH = 7.4) 3.9883575  Log P 3.9885123 
Molar Refractivity 80.2419 cm3 Polarizability 29.862085 Å3
Polar Surface Area 64.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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