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ASN 04375424,N-[4-(3-Cyclohexyl-thioureido)-2,5-diethoxy-phenyl]-3-met

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摘 要:ASN 04375424,N-[4-(3-Cyclohexyl-thioureido)-2,5-diethoxy-phenyl]-3-methyl-benzamide, N-[4-(cyclohexylcarbamothioylamino)-2,,5-diethoxyphenyl]-3-methylbenzamide,Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC(=CC=C2)C)OCC)NC(=S)NC3CCCCC3,InChI: InChI=1/
[Synonyms]
ASN 04375424
N-[4-(3-Cyclohexyl-thioureido)-2,5-diethoxy-phenyl]-3-methyl-benzamide

[Structure]
ASN 04375424,N-[4-(3-Cyclohexyl-thioureido)-2,5-diethoxy-phenyl]-3-met

[ Properties Computed from Structure]
Molecular Weight455.61282 [g/mol]
Molecular FormulaC25H33N3O3S
XLogP4.7
H-Bond Donor3
H-Bond Acceptor3
Rotatable Bond Count8
Tautomer Count6
Exact Mass455.224263
MonoIsotopic Mass455.224263
Topological Polar Surface Area71.6
Heavy Atom Count32
Formal Charge0
Complexity599
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[4-(cyclohexylcarbamothioylamino)-2,
5-diethoxyphenyl]-3-methylbenzamide
Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC(=CC=C2)C)OCC)NC(=S)NC3CCCCC3
InChI: InChI=1/C25H33N3O3S/c1-4-30-22-16-21(28-25(32)26-19-12-7-6-8-13-19)23
(31-5-2)15-20(22)27-24(29)18-11-9-10-17(3)14-18/h9-11,14-16,19H,4-8,
12-13H2,1-3H3,(H,27,29)(H2,26,28,32)/f/h26-28H

 
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