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3-(1,5-dimethyl-1H-pyrazol-4-yl)-1-(thiolan-3-yl)urea

ChemBase ID: 323414
Molecular Formular: C10H16N4OS
Molecular Mass: 240.32524
Monoisotopic Mass: 240.10448215
SMILES and InChIs

SMILES:
c1(c(n(nc1)C)C)NC(=O)NC1CCSC1
Canonical SMILES:
O=C(Nc1cnn(c1C)C)NC1CSCC1
InChI:
InChI=1S/C10H16N4OS/c1-7-9(5-11-14(7)2)13-10(15)12-8-3-4-16-6-8/h5,8H,3-4,6H2,1-2H3,(H2,12,13,15)
InChIKey:
BPRYKHFQAZGDRH-UHFFFAOYSA-N

Cite this record

CBID:323414 http://www.chembase.cn/molecule-323414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1,5-dimethyl-1H-pyrazol-4-yl)-1-(thiolan-3-yl)urea
IUPAC Traditional name
3-(1,5-dimethylpyrazol-4-yl)-1-(thiolan-3-yl)urea
Synonyms
N-(1,5-dimethyl-1H-pyrazol-4-yl)-N'-(tetrahydro-3-thienyl)urea

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11431521 external link Add to cart
Data Source Data ID Price
ChemBridge
11431521 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.503362  H Acceptors
H Donor LogD (pH = 5.5) 0.36523372 
LogD (pH = 7.4) 0.36526775  Log P 0.36530113 
Molar Refractivity 78.2892 cm3 Polarizability 24.56738 Å3
Polar Surface Area 58.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.63  LOG S -1.49 
Polar Surface Area 58.95 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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