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ZINC00881421,BAS 02818276,1-(4-Ethyl-phenyl)-3-(4-iodo-benzoyl)-thiour

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摘 要:ZINC00881421,BAS 02818276,1-(4-Ethyl-phenyl)-3-(4-iodo-benzoyl)-thiourea,AG-690/15429762, N-[(4-ethylphenyl)carbamothioyl]-4-iodobenzamide,Canonical SMILES: CCC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)I,InChI: InChI=1/C16H15IN2OS/c1-2-11-3-9-14(10-4-11)1
[Synonyms]
ZINC00881421
BAS 02818276
1-(4-Ethyl-phenyl)-3-(4-iodo-benzoyl)-thiourea
AG-690/15429762

[Structure]
ZINC00881421,BAS 02818276,1-(4-Ethyl-phenyl)-3-(4-iodo-benzoyl)-thiour

[ Properties Computed from Structure]
Molecular Weight410.27257 [g/mol]
Molecular FormulaC16H15IN2OS
XLogP5.2
H-Bond Donor2
H-Bond Acceptor1
Rotatable Bond Count3
Tautomer Count5
Exact Mass409.994977
MonoIsotopic Mass409.994977
Topological Polar Surface Area41.1
Heavy Atom Count21
Formal Charge0
Complexity361
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-ethylphenyl)carbamothioyl]-4-iodobenzamide
Canonical SMILES: CCC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)I
InChI: InChI=1/C16H15IN2OS/c1-2-11-3-9-14(10-4-11)18-16(21)19-15(20)12-5-7-13
(17)8-6-12/h3-10H,2H2,1H3,(H2,18,19,20,21)/f/h18-19H

 
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