Home > Compound List > Compound details
86801-04-9 molecular structure
click picture or here to close

(3-acetylphenyl)thiourea

ChemBase ID: 52028
Molecular Formular: C9H10N2OS
Molecular Mass: 194.2535
Monoisotopic Mass: 194.05138395
SMILES and InChIs

SMILES:
N(C(=S)N)c1cc(ccc1)C(=O)C
Canonical SMILES:
NC(=S)Nc1cccc(c1)C(=O)C
InChI:
InChI=1S/C9H10N2OS/c1-6(12)7-3-2-4-8(5-7)11-9(10)13/h2-5H,1H3,(H3,10,11,13)
InChIKey:
NTHCFGIAOBBZFD-UHFFFAOYSA-N

Cite this record

CBID:52028 http://www.chembase.cn/molecule-52028.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-acetylphenyl)thiourea
IUPAC Traditional name
3-acetylphenylthiourea
Synonyms
1-(3-Acetylphenyl)-2-thiourea
3'-(Carbamothioylamino)acetophenone
3-Acetylphenylthiourea
CAS Number
86801-04-9
MDL Number
MFCD00041170
PubChem SID
162056791
PubChem CID
2735265

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735265 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.423932  H Acceptors
H Donor LogD (pH = 5.5) 1.3248783 
LogD (pH = 7.4) 1.3210416  Log P 1.3249278 
Molar Refractivity 57.9914 cm3 Polarizability 21.607489 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
157-159°C expand Show data source
165-167°C expand Show data source
Storage Warning
Harmful/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
98% 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