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ZINC02686522,,, :Molecular Weight354.68306 [g/mol]Molecular FormulaC

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摘 要:ZINC02686522,,, :Molecular Weight354.68306 [g/mol]Molecular FormulaC12H14Cl3N3OSXLogP3.6H-Bond Donor2H-Bond Acceptor2Rotatable Bond Count4Tautomer Count3Exact Mass352.992316MonoIsotopic Mass352.992316Topological Polar Surface Area59.6Heavy Atom Cou
[Synonyms]
ZINC02686522


Properties Computed from Structure:Molecular Weight354.68306 [g/mol]Molecular FormulaC12H14Cl3N3OSXLogP3.6H-Bond Donor2H-Bond Acceptor2Rotatable Bond Count4Tautomer Count3Exact Mass352.992316MonoIsotopic Mass352.992316Topological Polar Surface Area59.6Heavy Atom Count20Formal Charge0Complexity365Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count1Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: [(1S)-2,2,
2-trichloro-1-[[methoxy-(4-methylphenyl)methylidene]amino]ethyl]thiourea
Canonical SMILES: CC1=CC=C(C=C1)C(=NC(C(Cl)(Cl)Cl)NC(=S)N)OC
Isomeric SMILES: CC1=CC=C(C=C1)C(=N[C@@H](C(Cl)(Cl)Cl)NC(=S)N)OC
InChI: InChI=1/C12H14Cl3N3OS/c1-7-3-5-8(6-4-7)9(19-2)17-10(12(13,
14)15)18-11(16)20/h3-6,10H,1-2H3,(H3,16,18,20)/b17-9-/t10-/m1/s1/f/h18H,
16H2


Compound Info:CID: 2134282  Create Date: 2005-07-15
Related Compounds:
Same, Connectivity: 4 Links

Similar Compounds: 20 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 37093949 - External ID: 1598517
   ZINC ( 1 )
SID: 2538096 - External ID: ZINC02686522

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 2538096 - External ID: ZINC02686522

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2134282Molecular Weight354.68306 [g/mol]Molecular FormulaC12H14Cl3N3OSXLogP3.6H-Bond Donor2H-Bond Acceptor2  Links
Chemical Structure Search

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[Structure]
ZINC02686522,,,   :Molecular Weight354.68306 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight354.68306 [g/mol]
Molecular FormulaC12H14Cl3N3OS
XLogP3.6
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count4
Tautomer Count3
Exact Mass352.992316
MonoIsotopic Mass352.992316
Topological Polar Surface Area59.6
Heavy Atom Count20
Formal Charge0
Complexity365
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [(1S)-2,2,
2-trichloro-1-[[methoxy-(4-methylphenyl)methylidene]amino]ethyl]thiourea
Canonical SMILES: CC1=CC=C(C=C1)C(=NC(C(Cl)(Cl)Cl)NC(=S)N)OC
Isomeric SMILES: CC1=CC=C(C=C1)C(=N[C@@H](C(Cl)(Cl)Cl)NC(=S)N)OC
InChI: InChI=1/C12H14Cl3N3OS/c1-7-3-5-8(6-4-7)9(19-2)17-10(12(13,
14)15)18-11(16)20/h3-6,10H,1-2H3,(H3,16,18,20)/b17-9-/t10-/m1/s1/f/h18H,
16H2

 
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