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65259-91-8 molecular structure
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[4-(propan-2-yl)phenyl]thiourea

ChemBase ID: 52133
Molecular Formular: C10H14N2S
Molecular Mass: 194.29656
Monoisotopic Mass: 194.08776946
SMILES and InChIs

SMILES:
N(C(=S)N)c1ccc(cc1)C(C)C
Canonical SMILES:
CC(c1ccc(cc1)NC(=S)N)C
InChI:
InChI=1S/C10H14N2S/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)
InChIKey:
HYJQJTWSGAJMDV-UHFFFAOYSA-N

Cite this record

CBID:52133 http://www.chembase.cn/molecule-52133.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(propan-2-yl)phenyl]thiourea
IUPAC Traditional name
4-isopropylphenylthiourea
Synonyms
1-(4-Isopropylphenyl)-2-thiourea
[4-(propan-2-yl)phenyl]thiourea
CAS Number
65259-91-8
MDL Number
MFCD00060459
PubChem SID
162056896
PubChem CID
2759509

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2759509 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.62772  H Acceptors
H Donor LogD (pH = 5.5) 3.0122585 
LogD (pH = 7.4) 3.0098543  Log P 3.0122893 
Molar Refractivity 61.7794 cm3 Polarizability 23.354559 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
147-149°C expand Show data source
Hydrophobicity(logP)
2.172 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
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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