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4-Ethylthiobenzamide

CAT: 0127-OR951373-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR951373-01Size:100 mg
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CAS Number
57774-76-2
MDL Number
MFCD06378226
Purity
97%
Smiles
CCc1ccc(cc1)C(=S)N

Chemical Information

4-Ethylbenzenecarbothioamide
CAS Number57774-76-2
PubChem CID2525970
IUPAC Name4-ethylbenzenecarbothioamide
Molecular FormulaC9H11NS
Molecular Weight165.26
XLogP2.4
Topological Polar Surface Area58.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity136
SMILES
CCC1=CC=C(C=C1)C(=S)N
InChI
InChI=1S/C9H11NS/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H2,10,11)
InChIKey
YWXLHZFMEVVUGY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Ethylbenzenecarbothioamide
CAS: 57774-76-2
CID: 2525970
Formula: C9H11NS
MW: 165.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight165.26
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass165.06122053
Monoisotopic Mass165.06122053
Topological Polar Surface Area58.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity136
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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