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2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1-thiol
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ChemBase ID:
41227
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Molecular Formular:
C10H12N2S
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Molecular Mass:
192.28068
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Monoisotopic Mass:
192.07211939
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SMILES and InChIs
SMILES:
C1(=NCCCN1)c1c(S)cccc1
Canonical SMILES:
Sc1ccccc1C1=NCCCN1
InChI:
InChI=1S/C10H12N2S/c13-9-5-2-1-4-8(9)10-11-6-3-7-12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)
InChIKey:
DUHDUYRXLGSMLQ-UHFFFAOYSA-N
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Cite this record
CBID:41227 http://www.chembase.cn/molecule-41227.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzene-1-thiol
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IUPAC Traditional name
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2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol
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Synonyms
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2-(1,4,5,6-Tetrahydro-2-pyrimidinyl)benzenethiol
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2-(1,4,5,6-Tetrahydropyrimidin-2-yl)benzenethiol
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.12681
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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1.7169609
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LogD (pH = 7.4)
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1.7346914
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Log P
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1.7348063
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Molar Refractivity
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57.8931 cm3
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Polarizability
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21.864433 Å3
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Polar Surface Area
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24.39 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent