Home > Compound List > Compound details
137-97-3 molecular structure
click picture or here to close

1,3-bis(2-methylphenyl)thiourea

ChemBase ID: 52418
Molecular Formular: C15H16N2S
Molecular Mass: 256.36594
Monoisotopic Mass: 256.10341952
SMILES and InChIs

SMILES:
N(C(=S)Nc1c(cccc1)C)c1c(cccc1)C
Canonical SMILES:
S=C(Nc1ccccc1C)Nc1ccccc1C
InChI:
InChI=1S/C15H16N2S/c1-11-7-3-5-9-13(11)16-15(18)17-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H2,16,17,18)
InChIKey:
KWPNNZKRAQDVPZ-UHFFFAOYSA-N

Cite this record

CBID:52418 http://www.chembase.cn/molecule-52418.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis(2-methylphenyl)thiourea
IUPAC Traditional name
1,3-bis(2-methylphenyl)thiourea
Synonyms
N,N'-Di(o-tolyl)-2-thiourea
1,3-DI-o-TOLYL-2-THIOUREA
N,N'-Bis(2-Methylphenyl)thiourea
N,N'-Di-o-tolylthiourea
1,3-Di-o-tolyl-2-thiourea
N,N'-二邻甲苯基硫脲
1,3-二邻甲苯基-2-硫脲
CAS Number
137-97-3
EC Number
205-309-6
MDL Number
MFCD00025922
Beilstein Number
2125770
PubChem SID
162057181
24848804
PubChem CID
688028

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.077438  H Acceptors
H Donor LogD (pH = 5.5) 5.0342765 
LogD (pH = 7.4) 4.95369  Log P 5.0353675 
Molar Refractivity 84.1261 cm3 Polarizability 31.066185 Å3
Polar Surface Area 24.06 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
152°C expand Show data source
153-155°C expand Show data source
157-159 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
FE0700000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25-36/37/38-50/53 expand Show data source
Safety Statements
26-45-60-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335-H410 expand Show data source
GHS Precautionary statements
P261-P273-P301 + P310-P305 + P351 + P338-P501 expand Show data source
Gene Information
human ... EPHX2(2053)mouse ... Ephx2(13850) expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3C6H4NHCSNHC6H4CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210424 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 147109 external link
Packaging
5, 25 g in glass bottle

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