1-(2-(alpha-(p-Chlorophenyl)benzylthio)ethyl)-4-(o-tolyl)piperazine oxalate

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Basic information

CAS: 22663-49-6
Standard SMILES: Cc1ccccc1N1CCN(CCSC(c2ccccc2)c2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: TXVGRLXGNIQFEJ-UHFFFAOYSA-N
Molecular formula: C28H31ClN2O4S
Average molar mass: 527.1 g/mol
Monoisotopic mass: 526.1693063

Names & identifiers

Preferred name: 1-(2-(alpha-(p-Chlorophenyl)benzylthio)ethyl)-4-(o-tolyl)piperazine oxalate
IUPAC: 1-[2-[(4-chlorophenyl)-phenylmethyl]sulfanylethyl]-4-(2-methylphenyl)piperazine;oxalic acid
English name: isothiobarbamin
Molecular formula: C28H31ClN2O4S
Molecular weight: 0

Names & synonyms

1-(2-(alpha-(p-Chlorophenyl)benzylthio)ethyl)-4-(o-tolyl)piperazine oxalateDTXSID4027587196957-66-3RefChem:1053884DTXCID4022723922663-49-6Oxalic acid--1-(2-{[(4-chlorophenyl)(phenyl)methyl]sulfanyl}ethyl)-4-(2-methylphenyl)piperazine (1/1)DTXSID50945331Piperazine, 1-(2-(alpha-(p-chlorophenyl)benzylthio)ethyl)-4-(o-tolyl)-, oxalateisothiobarbamin1-[2-[(4-chlorophenyl)-phenylmethyl]sulfanylethyl]-4-(2-methylphenyl)piperazine

Database identifiers

CAS: 22663-49-6、96957-66-3
PubChem CID: 90822
DTXSID: DTXSID40275871

Properties

Computed structural properties

Topological polar surface area: 106 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 36
Formal charge: 0
Complexity: 553

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Compound notes

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