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MFCD09040779 molecular structure
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6-amino-5,6,7,8-tetrahydroquinazoline-2-thiol

ChemBase ID: 280153
Molecular Formular: C8H11N3S
Molecular Mass: 181.25804
Monoisotopic Mass: 181.06736837
SMILES and InChIs

SMILES:
n1c(ncc2c1CCC(C2)N)S
Canonical SMILES:
NC1CCc2c(C1)cnc(n2)S
InChI:
InChI=1S/C8H11N3S/c9-6-1-2-7-5(3-6)4-10-8(12)11-7/h4,6H,1-3,9H2,(H,10,11,12)
InChIKey:
YPAXHYCYISIYLA-UHFFFAOYSA-N

Cite this record

CBID:280153 http://www.chembase.cn/molecule-280153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-5,6,7,8-tetrahydroquinazoline-2-thiol
IUPAC Traditional name
6-amino-5,6,7,8-tetrahydroquinazoline-2-thiol
Synonyms
6-amino-5,6,7,8-tetrahydroquinazoline-2-thiol
MDL Number
MFCD09040779
PubChem SID
180665684
PubChem CID
16228816

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87230 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228816 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.272158  H Acceptors
H Donor LogD (pH = 5.5) -2.3297079 
LogD (pH = 7.4) -1.3623546  Log P 0.20490426 
Molar Refractivity 51.0635 cm3 Polarizability 19.61741 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.424 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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