769150-04-1
4-BR-2-(2-((CYCLOHEXYLAMINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 4-CHLOROBENZOATE
Name4-BR-2-(2-((CYCLOHEXYLAMINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 4-CHLOROBENZOATE
FormulaC21 H21 Br Cl N3 O2 S
1Identification
【Name】
4-BR-2-(2-((CYCLOHEXYLAMINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 4-CHLOROBENZOATE
【CAS】
【MDL】
MFCD05154004
【English Synonyms】
【Formula】
C21 H21 Br Cl N3 O2 S
【MolWeight】
494.839
【Inchi】
InChI=1S/C21H21BrClN3O2S/c22-16-8-11-19(28-20(27)14-6-9-17(23)10-7-14)15(12-16)13-24-26-21(29)25-18-4-2-1-3-5-18/h6-13,18H,1-5H2,(H2,25,26,29)/b24-13+
【InChIKey】
InChIKey=VDTDAFAOBJSQEF-ZMOGYAJESA-N
【SMILES】
c1cc(ccc1C(=O)Oc2ccc(cc2/C=N/NC(=S)NC3CCCCC3)Br)Cl
【MOL File】
4-BR-2-(2-((CYCLOHEX….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:5
XLogP3:7.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
4-BR-2-(2-((CYCLOHEXYLAMINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 4-CHLOROBENZOATE.cml