91-71-4 (硫卡巴胂,Benzoic acid,2,2'-[[[4-[(aminocarbonyl)amino]phenyl]arsinidene]bis(thio)]bis- (9CI))

CAS号:
91-71-4
中文名称:
硫卡巴胂
英文名称:
Benzoic acid,2,2'-[[[4-[(aminocarbonyl)amino]phenyl]arsinidene]bis(thio)]bis- (9CI)
分子式:
C21H17AsN2O5S2
分子量:
516.421683073044

硫卡巴胂(91-71-4)名称与标识符

名称

中文别名:
硫卡巴胂;
英文别名:
Benzoic acid,2,2'-[[[4-[(aminocarbonyl)amino]phenyl]arsinidene]bis(thio)]bis- (9CI);2-[[4-(carbamoylamino)phenyl]-(2-carboxyphenyl)sulfanylarsanyl]sulfanylbenzoic acid;BENZOIC ACID, o-MERCAPTO-, DIESTER with DITHIO-p-UREIDOBENZENEARSONOUS ACID;WLN: ZVMR D-AS-SR BOVH& SR BOVH;p-Carbamidophenyl-di(1'-carboxyphenyl-2') thioarsenite;Benzoic acid, o-mercapto-, S,S-diester with dithio-p-ureidobenzenearsonous acid;(p-Ureidobenzenearsylenedithio)di-o-benzoic acid;Benzoic acid, diester with dithio-p-ureidobenzenearsonous acid;Thiocarbamizine;NSC-523316;4-Carbamidophenyl bis[o-carboxyphenylthio]arsenite;p-Carbamidophenyl-bis(2-carboxyphenylmercapto)arsine;UNII-J1180JH294;Thiocarbamisin;p-(Bis(o-carboxyphenylmercapto)-arsino)-phenylurea;(p-Ureidophenylarsylenedithio)di-o-benzoic acid;Benzoic acid, 2,2'-(((4-((aminocarbonyl)amino)phenyl)arsinidene)bis(thio))bis-;p-[Bis(o-carboxyphenylmercapto)-arsino]-phenylurea;Benzoic acid, S,S-diester with dithio-p-ureidobenzenearsonous acid;Benzenearsonous acid, diester with o-mercaptobenzoic acid;Benzenearsonous acid, dithio-p-ureido-, diester with o-mercaptobenzoic acid;Chemotherapy Center No. 1037;Benzoic acid,2'-[[[4-[(aminocarbonyl)amino]phenyl]arsinidene]bis(thio)]bis-;NSC523316;91-71-4;THIO-CARBAMISIN;SCHEMBL672375;Q27281007;C.c. no. 1037;J1180JH294;2,2'-[[[4-[(AMINOCARBONYL)AMINO]PHENYL]ARSINIDENE]BIS(THIO)]BIS[BENZOIC ACID];(p-Ureidophenylarsylenedithio)di-o-benioic acid;DTXSID90238355;Benzoic acid,2'-[[[4-[(aminocarbonyl)amino]phenyl]arsinidenebis(thio)]bis];Benzoic acid, 2,2'-(((4-((aminocarbonyl)amino)phenyl)arsinidenebis(thio))bis);4-Carbamidophenyl bis(o-carboxyphenylthio)arsenite;THIOCARBAMIZINE [MI];NSC 523316;o-Mercaptobenzoic acid, diester with dithio-p-ureidobenzenearsonous acid;NSC 523316; Thiocarbamisin;

标识符

InChIKey:
HVHVTGIAAGQNOB-UHFFFAOYSA-N
Inchi:
1S/C21H17AsN2O5S2/c23-21(29)24-14-11-9-13(10-12-14)22(30-17-7-3-1-5-15(17)19(25)26)31-18-8-4-2-6-16(18)20(27)28/h1-12H,(H,25,26)(H,27,28)(H3,23,24,29)
SMILES:
[As](C1C=CC(=CC=1)NC(N)=O)(SC1C=CC=CC=1C(=O)O)SC1C=CC=CC=1C(=O)O

硫卡巴胂(91-71-4)物化性质

实验特性

  • LogP : 4.62670
  • PSA : 180.32000

计算特性

  • 精确分子量 : 515.979484
  • 氢键供体数量 : 4
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 8
  • 同位素质量 : 515.979484
  • 重原子数量 : 31
  • 复杂度 : 611
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 拓扑分子极性表面积 : 180

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