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162104745 molecular structure
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N-(4-chlorophenyl)-6-methyl-1,2,3,4-tetrahydroquinoline-1-carbothioamide

ChemBase ID: 90355
Molecular Formular: C17H17ClN2S
Molecular Mass: 316.84828
Monoisotopic Mass: 316.08009723
SMILES and InChIs

SMILES:
N1(CCCc2cc(ccc12)C)C(=S)Nc1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)NC(=S)N1CCCc2c1ccc(c2)C
InChI:
InChI=1S/C17H17ClN2S/c1-12-4-9-16-13(11-12)3-2-10-20(16)17(21)19-15-7-5-14(18)6-8-15/h4-9,11H,2-3,10H2,1H3,(H,19,21)
InChIKey:
IFDZUGMVQVBCHR-UHFFFAOYSA-N

Cite this record

CBID:90355 http://www.chembase.cn/molecule-90355.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(4-chlorophenyl)-6-methyl-1,2,3,4-tetrahydroquinoline-1-carbothioamide
IUPAC Traditional name
N-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
Synonyms
N-(4-Chlorophenyl)-6-methyl-3,4-dihydroquinoline-1(2H)-carbothioamide
N-(4-Chlorophenyl)-6-methyl-3,4-dihydroquinoline-1(2H)-thiocarboxamide
PubChem SID
162104745
PubChem CID
4078753

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR59956 external link Add to cart Please log in.
Data Source Data ID
PubChem 4078753 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.266752  H Acceptors
H Donor LogD (pH = 5.5) 5.473809 
LogD (pH = 7.4) 5.4221015  Log P 5.474514 
Molar Refractivity 94.9162 cm3 Polarizability 35.896355 Å3
Polar Surface Area 15.27 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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