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STK064006,ZINC00881467,BAS 02818564,AG-690/15429872,1-(4-Bromo-phenyl)

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摘 要:STK064006,ZINC00881467,BAS 02818564,AG-690/15429872,1-(4-Bromo-phenyl)-3-(3,4-dimethyl-benzoyl)-thiourea, N-[(4-bromophenyl)carbamothioyl]-3,4-dimethylbenzamide,Canonical SMILES: CC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)Br)C,InChI: InChI=1/C16H15BrN2O
[Synonyms]
STK064006
ZINC00881467
BAS 02818564
AG-690/15429872
1-(4-Bromo-phenyl)-3-(3,4-dimethyl-benzoyl)-thiourea

[Structure]
STK064006,ZINC00881467,BAS 02818564,AG-690/15429872,1-(4-Bromo-phenyl)

[ Properties Computed from Structure]
Molecular Weight363.2721 [g/mol]
Molecular FormulaC16H15BrN2OS
XLogP4.9
H-Bond Donor2
H-Bond Acceptor1
Rotatable Bond Count2
Tautomer Count5
Exact Mass362.008846
MonoIsotopic Mass362.008846
Topological Polar Surface Area41.1
Heavy Atom Count21
Formal Charge0
Complexity383
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-bromophenyl)carbamothioyl]-3,4-dimethylbenzamide
Canonical SMILES: CC1=C(C=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)Br)C
InChI: InChI=1/C16H15BrN2OS/c1-10-3-4-12(9-11(10)2)15(20)19-16(21)18-14-7-5-13
(17)6-8-14/h3-9H,1-2H3,(H2,18,19,20,21)/f/h18-19H

 
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