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65331-17-1 molecular structure
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4-phenyl-1,2,3,4,5,6,7,8-octahydroquinazoline-2-thione

ChemBase ID: 253273
Molecular Formular: C14H16N2S
Molecular Mass: 244.35524
Monoisotopic Mass: 244.10341952
SMILES and InChIs

SMILES:
C12=C(NC(=S)NC1c1ccccc1)CCCC2
Canonical SMILES:
S=C1NC2=C(C(N1)c1ccccc1)CCCC2
InChI:
InChI=1S/C14H16N2S/c17-14-15-12-9-5-4-8-11(12)13(16-14)10-6-2-1-3-7-10/h1-3,6-7,13H,4-5,8-9H2,(H2,15,16,17)
InChIKey:
LQBGWDJYLPXCMK-UHFFFAOYSA-N

Cite this record

CBID:253273 http://www.chembase.cn/molecule-253273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenyl-1,2,3,4,5,6,7,8-octahydroquinazoline-2-thione
IUPAC Traditional name
4-phenyl-3,4,5,6,7,8-hexahydro-1H-quinazoline-2-thione
Synonyms
4-phenyl-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione
CAS Number
65331-17-1
MDL Number
MFCD01103814
PubChem SID
164309183
PubChem CID
5001598

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-26812 external link Add to cart Please log in.
Data Source Data ID
PubChem 5001598 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.156553  H Acceptors
H Donor LogD (pH = 5.5) 2.7058082 
LogD (pH = 7.4) 2.7057416  Log P 2.705809 
Molar Refractivity 75.5127 cm3 Polarizability 29.110802 Å3
Polar Surface Area 24.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.833 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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