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ZINC00929401 N-[2,,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl

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摘 要:ZINC00929401 N-[2,,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl],acetamide,Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C)OCC)NC(=S)NCC2CCCO2,Isomeric SMILES: CCOC1=CC(=C(C=C1NC(=O)C)OCC)NC(=S)NC[C@H]2CCCO2,InChI: InChI=1/C18H27N3O4S/c1
[Synonyms]
ZINC00929401
[Structure]
ZINC00929401 N-[2,,5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioyl

[ Properties Computed from Structure]
Molecular Weight381.48968 [g/mol]
Molecular FormulaC18H27N3O4S
XLogP1
H-Bond Donor3
H-Bond Acceptor4
Rotatable Bond Count8
Tautomer Count6
Exact Mass381.172227
MonoIsotopic Mass381.172227
Topological Polar Surface Area80.9
Heavy Atom Count26
Formal Charge0
Complexity466
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[2,
5-diethoxy-4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]phenyl]
acetamide
Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C)OCC)NC(=S)NCC2CCCO2
Isomeric SMILES: CCOC1=CC(=C(C=C1NC(=O)C)OCC)NC(=S)NC[C@H]2CCCO2
InChI: InChI=1/C18H27N3O4S/c1-4-23-16-10-15(17(24-5-2)9-14(16)20-12(3)22)21-18
(26)19-11-13-7-6-8-25-13/h9-10,13H,4-8,11H2,1-3H3,(H,20,22)(H2,19,21,
26)/t13-/m1/s1/f/h19-21H

 
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