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5-[(4-methylpiperazin-1-yl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
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ChemBase ID:
43058
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Molecular Formular:
C10H16N4OS
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Molecular Mass:
240.32524
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Monoisotopic Mass:
240.10448215
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SMILES and InChIs
SMILES:
[nH]1c(=O)c(c[nH]c1=S)CN1CCN(CC1)C
Canonical SMILES:
CN1CCN(CC1)Cc1c[nH]c(=S)[nH]c1=O
InChI:
InChI=1S/C10H16N4OS/c1-13-2-4-14(5-3-13)7-8-6-11-10(16)12-9(8)15/h6H,2-5,7H2,1H3,(H2,11,12,15,16)
InChIKey:
SBUDEXBPTXYYHW-UHFFFAOYSA-N
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Cite this record
CBID:43058 http://www.chembase.cn/molecule-43058.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(4-methylpiperazin-1-yl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
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IUPAC Traditional name
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5-[(4-methylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-dihydropyrimidin-4-one
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Synonyms
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1-Methyl-4-[(4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]piperazine
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5-[(4-Methylpiperazin-1-yl)methyl]-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine
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2,3-Dihydro-5-[(4-Methylpiperazin-1-yl)methyl]-2-thioxopyrimidin-4(1H)-one
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5-[(4-Methylpiperazino)methyl]-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone
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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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7.8119946
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-2.998084
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LogD (pH = 7.4)
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-1.3202142
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Log P
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-1.0490832
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Molar Refractivity
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67.8689 cm3
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Polarizability
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26.287308 Å3
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Polar Surface Area
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47.61 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent