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66892-25-9 molecular structure
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(oxolan-2-ylmethyl)thiourea

ChemBase ID: 52213
Molecular Formular: C6H12N2OS
Molecular Mass: 160.23728
Monoisotopic Mass: 160.06703401
SMILES and InChIs

SMILES:
N(C(=S)N)CC1OCCC1
Canonical SMILES:
NC(=S)NCC1CCCO1
InChI:
InChI=1S/C6H12N2OS/c7-6(10)8-4-5-2-1-3-9-5/h5H,1-4H2,(H3,7,8,10)
InChIKey:
DYYSJNQVLWANCC-UHFFFAOYSA-N

Cite this record

CBID:52213 http://www.chembase.cn/molecule-52213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(oxolan-2-ylmethyl)thiourea
IUPAC Traditional name
oxolan-2-ylmethylthiourea
Synonyms
1-(2-Tetrahydrofurfuryl)-2-thiourea
CAS Number
66892-25-9
MDL Number
MFCD00060498
PubChem SID
162056976
PubChem CID
2760576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
056827 external link Add to cart Please log in.
Data Source Data ID
PubChem 2760576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 44.2849 cm3 Polarizability 17.452692 Å3
Polar Surface Area 47.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa -4.1829567 
H Acceptors H Donor
LogD (pH = 5.5) 0.16829978  LogD (pH = 7.4) 0.16829899 
Log P 0.16830082 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
96-98°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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