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63980-71-2 molecular structure
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(4-chloro-2-methylphenyl)thiourea

ChemBase ID: 52073
Molecular Formular: C8H9ClN2S
Molecular Mass: 200.68846
Monoisotopic Mass: 200.01749698
SMILES and InChIs

SMILES:
N(C(=S)N)c1c(cc(cc1)Cl)C
Canonical SMILES:
NC(=S)Nc1ccc(cc1C)Cl
InChI:
InChI=1S/C8H9ClN2S/c1-5-4-6(9)2-3-7(5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
InChIKey:
ZTEGMOSORJUJFG-UHFFFAOYSA-N

Cite this record

CBID:52073 http://www.chembase.cn/molecule-52073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chloro-2-methylphenyl)thiourea
IUPAC Traditional name
4-chloro-2-methylphenylthiourea
Synonyms
1-(4-Chloro-2-methylphenyl)-2-thiourea
CAS Number
63980-71-2
MDL Number
MFCD00060454
PubChem SID
162056836
PubChem CID
2757702

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
056681 external link Add to cart Please log in.
Data Source Data ID
PubChem 2757702 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.520714  H Acceptors
H Donor LogD (pH = 5.5) 2.8847067 
LogD (pH = 7.4) 2.8816333  Log P 2.8847463 
Molar Refractivity 57.4346 cm3 Polarizability 21.49388 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
183-185°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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