Home > Compound List > Compound details
90007-01-5 molecular structure
click picture or here to close

[2-(methylsulfanyl)phenyl]urea

ChemBase ID: 250381
Molecular Formular: C8H10N2OS
Molecular Mass: 182.2428
Monoisotopic Mass: 182.05138395
SMILES and InChIs

SMILES:
C(=O)(Nc1c(SC)cccc1)N
Canonical SMILES:
CSc1ccccc1NC(=O)N
InChI:
InChI=1S/C8H10N2OS/c1-12-7-5-3-2-4-6(7)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
InChIKey:
XBIAZZVLCDPNQK-UHFFFAOYSA-N

Cite this record

CBID:250381 http://www.chembase.cn/molecule-250381.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(methylsulfanyl)phenyl]urea
IUPAC Traditional name
2-(methylsulfanyl)phenylurea
Synonyms
N-[2-(methylthio)phenyl]urea
CAS Number
90007-01-5
MDL Number
MFCD01860242
PubChem SID
164306291
PubChem CID
819562

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-14683 external link Add to cart Please log in.
Data Source Data ID
PubChem 819562 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.73461  H Acceptors
H Donor LogD (pH = 5.5) 1.5056278 
LogD (pH = 7.4) 1.5056258  Log P 1.5056278 
Molar Refractivity 52.3566 cm3 Polarizability 19.388912 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
170 - 172°C expand Show data source
Hydrophobicity(logP)
1.404 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle