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N-[4-[[[[[4-[[N-[(4-acetamidophenyl)methylideneamino]-C-,sulfanylcarb

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摘 要: N-[4-[[[[[4-[[N-[(4-acetamidophenyl)methylideneamino]-C-,sulfanylcarbonimidoyl]amino]piperazin-1-yl]amino]-sulfanylmethylidene],hydrazinylidene]methyl]phenyl]acetamide,Canonical SMILES: CC(=O)NC1=CC=C(C=C1)C=NN=C(NN2CCN(CC2)NC(=NN=CC3=CC=C(C=C3)NC(=
[Synonyms]

[Structure]
 N-[4-[[[[[4-[[N-[(4-acetamidophenyl)methylideneamino]-C-,sulfanylcarb

[ Properties Computed from Structure]
Molecular Weight554.6908 [g/mol]
Molecular FormulaC24H30N10O2S2
XLogP4.1
H-Bond Donor4
H-Bond Acceptor10
Rotatable Bond Count10
Tautomer Count45
Exact Mass554.199462
MonoIsotopic Mass554.199462
Topological Polar Surface Area138
Heavy Atom Count38
Formal Charge0
Complexity817
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count4
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[4-[[[[[4-[[N-[(4-acetamidophenyl)methylideneamino]-C-
sulfanylcarbonimidoyl]amino]piperazin-1-yl]amino]-sulfanylmethylidene]
hydrazinylidene]methyl]phenyl]acetamide
Canonical SMILES: CC(=O)NC1=CC=C(C=C1)C=NN=C(NN2CCN(CC2)NC(=NN=CC3=CC=C(C=C3)NC(=O)C)S)S
InChI: InChI=1/C24H30N10O2S2/c1-17(35)27-21-7-3-19(4-8-21)15-25-29-23(37)31-33-
11-13-34(14-12-33)32-24(38)30-26-16-20-5-9-22(10-6-20)28-18(2)36/h3-10,
15-16H,11-14H2,1-2H3,(H,27,35)(H,28,36)(H2,29,31,37)(H2,30,32,
38)/f/h27-28,31-32,37-38H

 
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