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Oprea1_551474,STK054575,ZINC00881452,BAS 02818469,AG-690/15429819,1-(3

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摘 要:Oprea1_551474,STK054575,ZINC00881452,BAS 02818469,AG-690/15429819,1-(3-Benzooxazol-2-yl-2-methyl-phenyl)-3-(3,4-dimethyl-benzoyl)-thiourea, N-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,,4-dimethylbenzamide,Canonical SMILES: CC1=C(C=C(C
[Synonyms]
Oprea1_551474
STK054575
ZINC00881452
BAS 02818469
AG-690/15429819
1-(3-Benzooxazol-2-yl-2-methyl-phenyl)-3-(3,4-dimethyl-benzoyl)-thiourea

[Structure]
Oprea1_551474,STK054575,ZINC00881452,BAS 02818469,AG-690/15429819,1-(3

[ Properties Computed from Structure]
Molecular Weight415.50744 [g/mol]
Molecular FormulaC24H21N3O2S
XLogP5.4
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count3
Tautomer Count5
Exact Mass415.135448
MonoIsotopic Mass415.135448
Topological Polar Surface Area67.2
Heavy Atom Count30
Formal Charge0
Complexity630
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-[[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,
4-dimethylbenzamide
Canonical SMILES: CC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=CC(=C2C)C3=NC4=CC=CC=C4O3)C
InChI: InChI=1/C24H21N3O2S/c1-14-11-12-17(13-15(14)2)22(28)27-24(30)26-19-9-6-
7-18(16(19)3)23-25-20-8-4-5-10-21(20)29-23/h4-13H,1-3H3,(H2,26,27,28,
30)/f/h26-27H

 
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