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1-(2-chloropyridin-3-yl)-3-cyclopropyl-3-(1,3-thiazol-2-ylmethyl)urea

ChemBase ID: 510276
Molecular Formular: C13H13ClN4OS
Molecular Mass: 308.78652
Monoisotopic Mass: 308.04985974
SMILES and InChIs

SMILES:
C(=O)(N(C1CC1)Cc1nccs1)Nc1c(nccc1)Cl
Canonical SMILES:
O=C(N(C1CC1)Cc1nccs1)Nc1cccnc1Cl
InChI:
InChI=1S/C13H13ClN4OS/c14-12-10(2-1-5-16-12)17-13(19)18(9-3-4-9)8-11-15-6-7-20-11/h1-2,5-7,9H,3-4,8H2,(H,17,19)
InChIKey:
DGBNETZYYVEULZ-UHFFFAOYSA-N

Cite this record

CBID:510276 http://www.chembase.cn/molecule-510276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chloropyridin-3-yl)-3-cyclopropyl-3-(1,3-thiazol-2-ylmethyl)urea
IUPAC Traditional name
1-(2-chloropyridin-3-yl)-3-cyclopropyl-3-(1,3-thiazol-2-ylmethyl)urea
Synonyms
N'-(2-chloropyridin-3-yl)-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)urea

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40500839 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.233882  H Acceptors
H Donor LogD (pH = 5.5) 1.8531102 
LogD (pH = 7.4) 1.8532461  Log P 1.853309 
Molar Refractivity 79.4595 cm3 Polarizability 29.64212 Å3
Polar Surface Area 58.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.99  LOG S -3.15 
Polar Surface Area 58.12 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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