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63980-78-9 molecular structure
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3-dodecyl-1-phenylthiourea

ChemBase ID: 52111
Molecular Formular: C19H32N2S
Molecular Mass: 320.53578
Monoisotopic Mass: 320.22862003
SMILES and InChIs

SMILES:
N(C(=S)Nc1ccccc1)CCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCNC(=S)Nc1ccccc1
InChI:
InChI=1S/C19H32N2S/c1-2-3-4-5-6-7-8-9-10-14-17-20-19(22)21-18-15-12-11-13-16-18/h11-13,15-16H,2-10,14,17H2,1H3,(H2,20,21,22)
InChIKey:
UXXVTHRQMWWTIR-UHFFFAOYSA-N

Cite this record

CBID:52111 http://www.chembase.cn/molecule-52111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-dodecyl-1-phenylthiourea
IUPAC Traditional name
3-dodecyl-1-phenylthiourea
Synonyms
1-Dodecyl-3-phenyl-2-thiourea
CAS Number
63980-78-9
MDL Number
MFCD00022121
PubChem SID
162056874
PubChem CID
2758732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
056722 external link Add to cart Please log in.
Data Source Data ID
PubChem 2758732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.491687  H Acceptors
H Donor LogD (pH = 5.5) 6.8713617 
LogD (pH = 7.4) 6.868077  Log P 6.8714046 
Molar Refractivity 103.1669 cm3 Polarizability 40.059864 Å3
Polar Surface Area 24.06 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
68-71°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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