4,6(1H,5H)-Pyrimidinedione,5-(2-cyclohexen-1-yl)dihydro-5-(2-propen-1-yl)-2-thioxo-
- 中文别名：硫烯比妥
- 中文释义：硫烯比妥
- 英文别名：5-cyclohex-2-en-1-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione;
Tialbarbitale [DCIT];
5-allyl-5-cyclohex-2-enyl-2-thioxo-dihydro-pyrimidine-4,6-dione;
Thialpenton;
5-Allyl-5-cyclohex-2-enyl-2-thio-barbitursaeure;
Thialbarbitalum [INN-Latin];
Thialbarbital;
Tialbarbital [INN-Spanish];
Thialbarbitone;
4,6(1H,5H)-Pyrimidinedione,5-(2-cyclohexen-1-yl)dihydro-5-(2-propenyl)-2-thioxo;
Thialbital,5-Allyl-5--2-thio-barbitursaeure;
Kemithal;
Thiohexallymalum;
5-allyl-5-cyclohex-2-enyl-2-thio-barbituric acid;
EINECS 207-390-3
- CAS No.：467-36-7
- 分子式：
C13H16N2O2S
- 分子量：264.34
- 精确分子量：264.09300
- PSA：97.27000
- InChI：The Key: PXLVRFQEBVNJOH-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.25g/cm3
- 折射率：
- 1.606
安全信息
- 密度：
- 1.25g/cm3
- 折射率：
- 1.606
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- CP8400000
- CHEMICAL NAME :
- Barbituric acid, 5-allyl-5-(2-cyclohexen-1-yl)-2-thio-
- CAS REGISTRY NUMBER :
- 467-36-7
- LAST UPDATED :
- 199007
- DATA ITEMS CITED :
- 5
- MOLECULAR FORMULA :
- C13-H16-N2-O2-S
- MOLECULAR WEIGHT :
- 264.37
- WISWESSER LINE NOTATION :
- T6VMYMV FHJ CUS F2U1 F- CL6UTJ
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 175 mg/kg
- TOXIC EFFECTS :
- Behavioral - altered sleep time (including change in righting reflex)
- REFERENCE :
- AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 106,437,1956
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 370 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BJPCAL British Journal of Pharmacology and Chemotherapy. (London, UK) V.1-33, 1946-68. For publisher information, see BJPCBM. Volume(issue)/page/year: 1,215,1946
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 384 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BJPCAL British Journal of Pharmacology and Chemotherapy. (London, UK) V.1-33, 1946-68. For publisher information, see BJPCBM. Volume(issue)/page/year: 1,215,1946
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 240 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- FSTEAI Farmaco. Scienza e Tecnica. (Pavia, Italy) V.1-7, 1946-52. For publisher information, see FRPSAX. Volume(issue)/page/year: 3,269,1948
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 390 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- BJPCAL British Journal of Pharmacology and Chemotherapy. (London, UK) V.1-33, 1946-68. For publisher information, see BJPCBM. Volume(issue)/page/year: 1,215,1946
分子结构与计算化学数据
计算化学数据
1.疏水参数计算参考值（XlogP）:2.4
2.氢键供体数量:2
3.氢键受体数量:3
4.可旋转化学键数量:3
5.互变异构体数量:5
6.拓扑分子极性表面积:90.3
7.重原子数量:18
8.表面电荷:0
9.复杂度:422
10.同位素原子数量:0
11.确定原子立构中心数量:0
12.不确定原子立构中心数量:1
13.确定化学键立构中心数量:0
14.不确定化学键立构中心数量:0
15.共价键单元数量:1
