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ZINC00611040,,, :Molecular Weight344.47106 [g/mol]Molecular FormulaC

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摘 要:ZINC00611040,,, :Molecular Weight344.47106 [g/mol]Molecular FormulaC19H24N2O2SXLogP4.1H-Bond Donor2H-Bond Acceptor2Rotatable Bond Count7Tautomer Count3Exact Mass344.155849MonoIsotopic Mass344.155849Topological Polar Surface Area42.5Heavy Atom Count
[Synonyms]
ZINC00611040


Properties Computed from Structure:Molecular Weight344.47106 [g/mol]Molecular FormulaC19H24N2O2SXLogP4.1H-Bond Donor2H-Bond Acceptor2Rotatable Bond Count7Tautomer Count3Exact Mass344.155849MonoIsotopic Mass344.155849Topological Polar Surface Area42.5Heavy Atom Count24Formal Charge0Complexity372Isotope Atom Count0Defined Atom StereoCenter Count1Undefined Atom StereoCenter Count0Defined Bond StereoCenter Count0Undefined Bond StereoCenter Count0Covalently-Bonded Unit Count1

Descriptors Computed from Structure:IUPAC Name: 3-(2-ethoxyphenyl)-1-[(1S)-1-(4-ethoxyphenyl)ethyl]thiourea
Canonical SMILES: CCOC1=CC=C(C=C1)C(C)NC(=S)NC2=CC=CC=C2OCC
Isomeric SMILES: CCOC1=CC=C(C=C1)[C@H](C)NC(=S)NC2=CC=CC=C2OCC
InChI: InChI=1/C19H24N2O2S/c1-4-22-16-12-10-15(11-13-16)14(3)20-19(24)21-17-8-
6-7-9-18(17)23-5-2/h6-14H,4-5H2,1-3H3,(H2,20,21,24)/t14-/m0/s1/f/h20-21H


Compound Info:CID: 2210247  Create Date: 2005-07-09
Related Compounds:
Same, Connectivity: 3 Links

Similar Compounds: 575 Links


Substance Info:Substances: 2 Links

Category: [for same structure substances]Substance Vendors: 2 Links
   ChemSpider ( 1 )
SID: 29587653 - External ID: 1651357
   ZINC ( 1 )
SID: 1233454 - External ID: ZINC00611040

Theoretical Properties: 1 Link
   ZINC ( 1 )
SID: 1233454 - External ID: ZINC00611040

ASN1DisplaySaveXMLDisplaySaveSDFDisplaySave Compound ID2210247Molecular Weight344.47106 [g/mol]Molecular FormulaC19H24N2O2SXLogP4.1H-Bond Donor2H-Bond Acceptor2  Links
Chemical Structure Search

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[Structure]
ZINC00611040,,,   :Molecular Weight344.47106 [g/mol]Molecular FormulaC

[ Properties Computed from Structure]
Molecular Weight344.47106 [g/mol]
Molecular FormulaC19H24N2O2S
XLogP4.1
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count7
Tautomer Count3
Exact Mass344.155849
MonoIsotopic Mass344.155849
Topological Polar Surface Area42.5
Heavy Atom Count24
Formal Charge0
Complexity372
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-(2-ethoxyphenyl)-1-[(1S)-1-(4-ethoxyphenyl)ethyl]thiourea
Canonical SMILES: CCOC1=CC=C(C=C1)C(C)NC(=S)NC2=CC=CC=C2OCC
Isomeric SMILES: CCOC1=CC=C(C=C1)[C@H](C)NC(=S)NC2=CC=CC=C2OCC
InChI: InChI=1/C19H24N2O2S/c1-4-22-16-12-10-15(11-13-16)14(3)20-19(24)21-17-8-
6-7-9-18(17)23-5-2/h6-14H,4-5H2,1-3H3,(H2,20,21,24)/t14-/m0/s1/f/h20-21H

 
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