769150-98-3
3-(2-((CYCLOHEXYLAMINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 4-CHLOROBENZOATE
Name3-(2-((CYCLOHEXYLAMINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 4-CHLOROBENZOATE
FormulaC21 H22 Cl N3 O2 S
1Identification
【Name】
3-(2-((CYCLOHEXYLAMINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 4-CHLOROBENZOATE
【CAS】
【MDL】
MFCD05153860
【English Synonyms】
【Formula】
C21 H22 Cl N3 O2 S
【MolWeight】
415.943
【Inchi】
InChI=1S/C21H22ClN3O2S/c22-17-11-9-16(10-12-17)20(26)27-19-8-4-5-15(13-19)14-23-25-21(28)24-18-6-2-1-3-7-18/h4-5,8-14,18H,1-3,6-7H2,(H2,24,25,28)/b23-14+
【InChIKey】
InChIKey=OZZOPZJRIDHLFB-OEAKJJBVSA-N
【SMILES】
c1cc(cc(c1)OC(=O)c2ccc(cc2)Cl)/C=N/NC(=S)NC3CCCCC3
【MOL File】
3-(2-((CYCLOHEXYLAMI….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:5
XLogP3:6.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3-(2-((CYCLOHEXYLAMINO)CARBOTHIOYL)CARBOHYDRAZONOYL)PHENYL 4-CHLOROBENZOATE.cml