ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 基本信息
CAS号 42076-12-0 分子式 C18H20N2O2S2
分子量 360.49400 精确质量 　360.09700
PSA 　117.73000 LogP 　4.90600
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目录
基本信息 物化性质 合成路线 毒性 上下游

基本信息 展开↓

CAS号：
42076-12-0
3D弹球模型：
立即前往扯扯看
分子式：
C18H20N2O2S2
分子量：
360.49400
中文名称：
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
英文名称：
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
中文别名：
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
英文别名：
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;
N-(3-carbethoxy-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-N'-phenylthiourea;
Benzo(b)thiophene-3-carboxylic acid,4,5,6,7-tetrahydro-2-(((phenylamino)thioxomethyl)amino)-,ethyl ester;
ethyl 2-{[(phenylamino)thioxomethyl]amino}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate;
1-(3'-Carbethoxy-4'.5'.6'.7'-tetrahydrobenzothiophen-2'-yl)-3-phenylthiourea;
N1-(3-carbethoxy-4,5,6,7-tetrahydrobenzothien-2-yl)-N2-phenylthiourea;
ethyl 2-[(phenylcarbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;
2-(3-phenylthioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid ethyl ester;
3-ethoxycarbonyl-2-(3-phenylthioureido)-4,5,6,7-tetrahydrobenzo[b]thiophene
精确分子量/精确质量：
360.09700
极性分子表面积/PSA：
117.73000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
InChI：
The Key: LLGKQAVFOOLYNJ-UHFFFAOYSA-N

物化性质展开↓

密度：
1.342g/cm3
熔点：
N/A
沸点：
524.6ºC at 760 mmHg
闪点：
271.1ºC
折射率：
1.701

合成路线查看所有的合成路线

  • 4506-71-2

    2-氨基-4,5,6,7-四氢苯并噻酚-3-羧酸乙酯

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  • 103-72-0

    硫代异氰酸苯酯

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    ~92%

  • 42076-12-0

    ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • 85716-87-6

    2-异硫氰基-4,5,6,7-四氢-1-苯并噻吩-3-羧酸乙酯

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  • 74497-02-2

    1-aminobenzene

  • →

    ~90%

  • 42076-12-0

    ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • 4506-71-2

    2-氨基-4,5,6,7-四氢苯并噻酚-3-羧酸乙酯

  • +

  • 103-85-5

    苯基硫脲

  • →

  • 42076-12-0

    ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DL9609310
CHEMICAL NAME :
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-(((phenylamino)thioxomethyl) amino)-, ethyl ester
CAS REGISTRY NUMBER :
42076-12-0
BEILSTEIN REFERENCE NO. :
1437884
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C18-H20-N2-O2-S2
MOLECULAR WEIGHT :
360.52

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>1 gm/kg
TOXIC EFFECTS :
Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - respiratory depression Lungs, Thorax, or Respiration - other changes
REFERENCE :
EJMCA5 European Journal of Medicinal Chemistry--Chimie Therapeutique. (Editions Scientifiques Elsevier, 29 rue Buffon, F-75005, Paris, France) V.9- 1974- Volume(issue)/page/year: 25,635,1990

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