1-{[bis(pyridin-2-yl)methylidene]amino}-3,3-dimethylthiourea

• ChemBase编号: 153299
• 分子式: C14H15N5S
• 平均质量: 285.3674
• 单一同位素质量: 285.10481651
• 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

名称和登记号

名称

• IUPAC标准名: 1-{[bis(pyridin-2-yl)methylidene]amino}-3,3-dimethylthiourea
• IUPAC传统名: 1-{[bis(pyridin-2-yl)methylidene]amino}-3,3-dimethylthiourea
• 别名: 2-(Di-2-pyridinylmethylene)-N,N-dimethyl-hydrazinecarbothioamide; Di-2-pyridylketone-4,4,-dimethyl-3-thiosemicarbazone; Dp44mT

登记号

• CAS号: 152095-12-0
• MDL号: MFCD20527329
• PubChem SID: 162247438
• PubChem CID: 10334137

理论计算性质

• Acid pKa: 11.662044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.195524
• LogD (pH = 7.4): 2.195818
• Log P: 2.195843
• 摩尔折射率: 82.9597 cm^3
• 极化性: 31.917948 Å^3
• 极化表面积: 53.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥5 mg/mL
• 外观: yellow to orange powder

安全信息

• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C14H15N5S

详细说明

Sigma Aldrich - SML0186

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.