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MFCD00239517 molecular structure
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4-phenylpyrimidine-2-thiol

ChemBase ID: 91785
Molecular Formular: C10H8N2S
Molecular Mass: 188.24892
Monoisotopic Mass: 188.04081927
SMILES and InChIs

SMILES:
n1c(nc(cc1)c1ccccc1)S
Canonical SMILES:
Sc1nccc(n1)c1ccccc1
InChI:
InChI=1S/C10H8N2S/c13-10-11-7-6-9(12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12,13)
InChIKey:
SXIMWFPBGWZKAV-UHFFFAOYSA-N

Cite this record

CBID:91785 http://www.chembase.cn/molecule-91785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenylpyrimidine-2-thiol
IUPAC Traditional name
4-phenylpyrimidine-2-thiol
Synonyms
4-Phenylpyrimidine-2-thiol
MDL Number
MFCD00239517
PubChem SID
162078484
PubChem CID
2305657

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2305657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.660537  H Acceptors
H Donor LogD (pH = 5.5) 2.8547611 
LogD (pH = 7.4) 2.8525164  Log P 2.8548043 
Molar Refractivity 55.4423 cm3 Polarizability 22.62339 Å3
Polar Surface Area 25.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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