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MLS000579845,STK327394,ZINC00539958,SMR000199084,methyl (4-{[(4-morpho

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摘 要:MLS000579845,STK327394,ZINC00539958,SMR000199084,methyl (4-{[(4-morpholinylamino)carbonothioyl]amino}phenyl)acetate, methyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate,Canonical SMILES: COC(=O)CC1=CC=C(C=C1)NC(=S)NN2CCOCC2,InChI: InChI=1/C1
[Synonyms]
MLS000579845
STK327394
ZINC00539958
SMR000199084
methyl (4-{[(4-morpholinylamino)carbonothioyl]amino}phenyl)acetate

[Structure]
MLS000579845,STK327394,ZINC00539958,SMR000199084,methyl (4-{[(4-morpho

[ Properties Computed from Structure]
Molecular Weight309.38396 [g/mol]
Molecular FormulaC14H19N3O3S
XLogP0.3
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count3
Exact Mass309.114712
MonoIsotopic Mass309.114712
Topological Polar Surface Area62.8
Heavy Atom Count21
Formal Charge0
Complexity353
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: methyl 2-[4-(morpholin-4-ylcarbamothioylamino)phenyl]acetate
Canonical SMILES: COC(=O)CC1=CC=C(C=C1)NC(=S)NN2CCOCC2
InChI: InChI=1/C14H19N3O3S/c1-19-13(18)10-11-2-4-12(5-3-11)15-14(21)16-17-6-8-
20-9-7-17/h2-5H,6-10H2,1H3,(H2,15,16,21)/f/h15-16H

 
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