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152095-12-0 molecular structure
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1-{[bis(pyridin-2-yl)methylidene]amino}-3,3-dimethylthiourea

ChemBase ID: 153299
Molecular Formular: C14H15N5S
Molecular Mass: 285.3674
Monoisotopic Mass: 285.10481651
SMILES and InChIs

SMILES:
CN(C)C(=S)N/N=C(/c1ccccn1)\c1ccccn1
Canonical SMILES:
S=C(N(C)C)N/N=C(/c1ccccn1)\c1ccccn1
InChI:
InChI=1S/C14H15N5S/c1-19(2)14(20)18-17-13(11-7-3-5-9-15-11)12-8-4-6-10-16-12/h3-10H,1-2H3,(H,18,20)
InChIKey:
XOBIGRNRXCAMJQ-UHFFFAOYSA-N

Cite this record

CBID:153299 http://www.chembase.cn/molecule-153299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[bis(pyridin-2-yl)methylidene]amino}-3,3-dimethylthiourea
IUPAC Traditional name
1-{[bis(pyridin-2-yl)methylidene]amino}-3,3-dimethylthiourea
Synonyms
2-(Di-2-pyridinylmethylene)-N,N-dimethyl-hydrazinecarbothioamide
Di-2-pyridylketone-4,4,-dimethyl-3-thiosemicarbazone
Dp44mT
CAS Number
152095-12-0
MDL Number
MFCD20527329
PubChem SID
162247438
PubChem CID
10334137

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
SML0186 external link Add to cart Please log in.
Data Source Data ID
PubChem 10334137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.662044  H Acceptors
H Donor LogD (pH = 5.5) 2.195524 
LogD (pH = 7.4) 2.195818  Log P 2.195843 
Molar Refractivity 82.9597 cm3 Polarizability 31.917948 Å3
Polar Surface Area 53.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥5 mg/mL expand Show data source
Apperance
yellow to orange powder expand Show data source
MSDS Link
Download expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C14H15N5S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - SML0186 external link
Caution
Material appears to be unstable in solution; make solutions immediately before use.
Biochem/physiol Actions
Dp44mT is an iron chelator that works as a selective anticancer agent. As other iron chelators it can serve as a therapeutic adjunct to doxorubicin treatment. Additionally Dm44mT possess DNA-damaging activity. It appears that that activity is mediated by top2a inhibition.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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