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1-(2,4-dichlorophenyl)-3-(pyridin-4-ylmethylideneamino)thiourea,Canon

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摘 要: 1-(2,4-dichlorophenyl)-3-(pyridin-4-ylmethylideneamino)thiourea,Canonical SMILES: C1=CC(=C(C=C1Cl)Cl)NC(=S)NN=CC2=CC=NC=C2,InChI: InChI=1/C13H10Cl2N4S/c14-10-1-2-12(11(15)7-10)18-13(20)19-17-8-9-3-5-16-,6-4-9/h1-8H,(H2,18,19,20)/f/h18-19H,Molecular
[Synonyms]

[Structure]
 1-(2,4-dichlorophenyl)-3-(pyridin-4-ylmethylideneamino)thiourea,Canon

[ Properties Computed from Structure]
Molecular Weight325.2163 [g/mol]
Molecular FormulaC13H10Cl2N4S
XLogP3.7
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count3
Tautomer Count5
Exact Mass324.000322
MonoIsotopic Mass324.000322
Topological Polar Surface Area49.3
Heavy Atom Count20
Formal Charge0
Complexity347
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-(2,4-dichlorophenyl)-3-(pyridin-4-ylmethylideneamino)thiourea
Canonical SMILES: C1=CC(=C(C=C1Cl)Cl)NC(=S)NN=CC2=CC=NC=C2
InChI: InChI=1/C13H10Cl2N4S/c14-10-1-2-12(11(15)7-10)18-13(20)19-17-8-9-3-5-16-
6-4-9/h1-8H,(H2,18,19,20)/f/h18-19H

 
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