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3-[2-(propan-2-ylsulfanyl)phenyl]-1-{3-[(pyridin-3-yl)amino]propyl}urea

ChemBase ID: 370630
Molecular Formular: C18H24N4OS
Molecular Mass: 344.47436
Monoisotopic Mass: 344.16708241
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

Cite this record

CBID:370630 http://www.chembase.cn/molecule-370630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(propan-2-ylsulfanyl)phenyl]-1-{3-[(pyridin-3-yl)amino]propyl}urea
IUPAC Traditional name
3-[2-(isopropylsulfanyl)phenyl]-1-[3-(pyridin-3-ylamino)propyl]urea
Synonyms
N-[2-(isopropylthio)phenyl]-N'-[3-(pyridin-3-ylamino)propyl]urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.575326  H Acceptors
H Donor LogD (pH = 5.5) 2.1027203 
LogD (pH = 7.4) 2.4055257  Log P 2.4119172 
Molar Refractivity 103.5104 cm3 Polarizability 38.434406 Å3
Polar Surface Area 66.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.0  LOG S -3.42 
Polar Surface Area 66.05 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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