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ZINC00881419,1-(4-Iodo-benzoyl)-3-p-tolyl-thiourea,BAS 02818273,AG-690

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摘 要:ZINC00881419,1-(4-Iodo-benzoyl)-3-p-tolyl-thiourea,BAS 02818273,AG-690/15429759, 4-iodo-N-[(4-methylphenyl)carbamothioyl]benzamide,Canonical SMILES: CC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)I,InChI: InChI=1/C15H13IN2OS/c1-10-2-8-13(9-3-10)17-15(20)18-1
[Synonyms]
ZINC00881419
1-(4-Iodo-benzoyl)-3-p-tolyl-thiourea
BAS 02818273
AG-690/15429759

[Structure]
ZINC00881419,1-(4-Iodo-benzoyl)-3-p-tolyl-thiourea,BAS 02818273,AG-690

[ Properties Computed from Structure]
Molecular Weight396.24599 [g/mol]
Molecular FormulaC15H13IN2OS
XLogP4.7
H-Bond Donor2
H-Bond Acceptor1
Rotatable Bond Count2
Tautomer Count5
Exact Mass395.979327
MonoIsotopic Mass395.979327
Topological Polar Surface Area41.1
Heavy Atom Count20
Formal Charge0
Complexity348
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: 4-iodo-N-[(4-methylphenyl)carbamothioyl]benzamide
Canonical SMILES: CC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)I
InChI: InChI=1/C15H13IN2OS/c1-10-2-8-13(9-3-10)17-15(20)18-14(19)11-4-6-12(16)
7-5-11/h2-9H,1H3,(H2,17,18,19,20)/f/h17-18H

 
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