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Oprea1_028327,STK091851,ZINC00882141,BAS 02820627,AG-690/15430766,1-(2

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摘 要:Oprea1_028327,STK091851,ZINC00882141,BAS 02820627,AG-690/15430766,1-(2-Methyl-benzoyl)-3-(4-phenyl-thiazol-2-yl)-thiourea, 2-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide,Canonical SMILES: CC1=CC=CC=C1C(=O)NC(=S)NC2=NC(=CS2)C3=CC=CC=C3
[Synonyms]
Oprea1_028327
STK091851
ZINC00882141
BAS 02820627
AG-690/15430766
1-(2-Methyl-benzoyl)-3-(4-phenyl-thiazol-2-yl)-thiourea

[Structure]
Oprea1_028327,STK091851,ZINC00882141,BAS 02820627,AG-690/15430766,1-(2

[ Properties Computed from Structure]
Molecular Weight353.4612 [g/mol]
Molecular FormulaC18H15N3OS2
XLogP4.5
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count3
Tautomer Count8
Exact Mass353.065653
MonoIsotopic Mass353.065653
Topological Polar Surface Area54
Heavy Atom Count24
Formal Charge0
Complexity454
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: 2-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
Canonical SMILES: CC1=CC=CC=C1C(=O)NC(=S)NC2=NC(=CS2)C3=CC=CC=C3
InChI: InChI=1/C18H15N3OS2/c1-12-7-5-6-10-14(12)16(22)20-17(23)21-18-19-15(11-
24-18)13-8-3-2-4-9-13/h2-11H,1H3,(H2,19,20,21,22,23)/f/h20-21H

 
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