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Thioperamide maleate

CAT: 0127-BUP16306-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP16306-01Size:1 mg
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CAS Number
148440-81-7
Synonyms
MR-12842 maleate
Purity
=98%
Smiles
OC(=O)\C=C/C(O)=O.S=C(NC1CCCCC1)N1CCC(CC1)c1cnc[nH]1

Chemical Information

Thioperamide maleate

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CAS Number148440-81-7
PubChem CID11211984
IUPAC Name(Z)-but-2-enedioic acid;N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
Molecular FormulaC19H28N4O4S
Molecular Weight408.5
Topological Polar Surface Area151
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity441
SMILES
C1CCC(CC1)NC(=S)N2CCC(CC2)C3=CN=CN3.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C15H24N4S.C4H4O4/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14;5-3(6)1-2-4(7)8/h10-13H,1-9H2,(H,16,17)(H,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
WUYMIKDBRCCYGE-BTJKTKAUSA-N
Chemical Structure
2D Structure
2D structure of Thioperamide maleate
CAS: 148440-81-7
CID: 11211984
Formula: C19H28N4O4S
MW: 408.5
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight408.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass408.18312656
Monoisotopic Mass408.18312656
Topological Polar Surface Area151 Ų
Heavy Atom Count28
Formal Charge0
Complexity441
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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