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3-[2-(propan-2-ylsulfanyl)phenyl]-1-{3-[(pyridin-3-yl)amino]propyl}urea
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ChemBase ID:
370630
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Molecular Formular:
C18H24N4OS
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Molecular Mass:
344.47436
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Monoisotopic Mass:
344.16708241
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SMILES and InChIs
SMILES:
C(=O)(Nc1c(SC(C)C)cccc1)NCCCNc1cnccc1
Canonical SMILES:
O=C(Nc1ccccc1SC(C)C)NCCCNc1cccnc1
InChI:
InChI=1S/C18H24N4OS/c1-14(2)24-17-9-4-3-8-16(17)22-18(23)21-12-6-11-20-15-7-5-10-19-13-15/h3-5,7-10,13-14,20H,6,11-12H2,1-2H3,(H2,21,22,23)
InChIKey:
XCBDDKDICQZWQF-UHFFFAOYSA-N
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Cite this record
CBID:370630 http://www.chembase.cn/molecule-370630.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[2-(propan-2-ylsulfanyl)phenyl]-1-{3-[(pyridin-3-yl)amino]propyl}urea
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IUPAC Traditional name
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3-[2-(isopropylsulfanyl)phenyl]-1-[3-(pyridin-3-ylamino)propyl]urea
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Synonyms
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N-[2-(isopropylthio)phenyl]-N'-[3-(pyridin-3-ylamino)propyl]urea
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.575326
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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2.1027203
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LogD (pH = 7.4)
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2.4055257
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Log P
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2.4119172
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Molar Refractivity
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103.5104 cm3
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Polarizability
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38.434406 Å3
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Polar Surface Area
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66.05 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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2
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H Donor
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3
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Log P
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2.0
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LOG S
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-3.42
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Polar Surface Area
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66.05 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent