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1-Methyl-3-thioxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carbonitrile

1-Methyl-3-thioxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carbonitrile structure

CAS No:
95546-96-6
Formula:
C11 H12 N2 S
Chemical Name:
1-Methyl-3-thioxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carbonitrile
Synonyms:
1-Methyl-3-thioxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carbonitrile;3-Mercapto-1-methyl-5,6,7,8-tetrahydro-isoquinoline-4-carbonitrile;4-Isoquinolinecarbonitrile, 2,3,5,6,7,8-hexahydro-1-methyl-3-thioxo-

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1-Methyl-3-thioxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carbonitrile Basic Attributes

Molecular Weight：

204.29

Exact Mass：

204.072

Characteristics

PSA：

71.67

XLogP3：

2.80308

Density：

1.23±0.1 g/cm3

Melting Point：

292-294 °C (decomp)(Solv: acetic acid (64-19-7))

Boiling Point：

372.2±35.0 °C(Predicted)

PKA：

8.10±0.60

Computed Properties

Molecular Weight:204.29
XLogP3:1.6
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Exact Mass:204.07211956
Monoisotopic Mass:204.07211956
Topological Polar Surface Area:67.9
Heavy Atom Count:14
Complexity:406
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

1367351-42-5

95546-96-6

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Guide of 1-Methyl-3-thioxo-2,3,5,6,7,8-hexahydro-isoquinoline-4-carbonitrile

Basic Attributes
Characteristics
Computed Properties
Synthesis Route

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