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65069-53-6 molecular structure
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[4-(benzyloxy)phenyl]thiourea

ChemBase ID: 52042
Molecular Formular: C14H14N2OS
Molecular Mass: 258.33876
Monoisotopic Mass: 258.08268408
SMILES and InChIs

SMILES:
N(C(=S)N)c1ccc(cc1)OCc1ccccc1
Canonical SMILES:
NC(=S)Nc1ccc(cc1)OCc1ccccc1
InChI:
InChI=1S/C14H14N2OS/c15-14(18)16-12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,15,16,18)
InChIKey:
TVUKNBBQSFMNAL-UHFFFAOYSA-N

Cite this record

CBID:52042 http://www.chembase.cn/molecule-52042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(benzyloxy)phenyl]thiourea
IUPAC Traditional name
4-(benzyloxy)phenylthiourea
Synonyms
1-(4-Benzyloxyphenyl)-2-thiourea
1-[4-(Benzyloxy)phenyl]thiourea 98%
N-[4-(benzyloxy)phenyl]thiourea
CAS Number
65069-53-6
MDL Number
MFCD00060457
PubChem SID
162056805
PubChem CID
2060579

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2060579 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.563356  H Acceptors
H Donor LogD (pH = 5.5) 3.3340464 
LogD (pH = 7.4) 3.3312595  Log P 3.3340821 
Molar Refractivity 78.6644 cm3 Polarizability 30.008432 Å3
Polar Surface Area 47.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
191-193°C expand Show data source
195-197°C expand Show data source
Hydrophobicity(logP)
2.616 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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