N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide

HCID 2408596

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Basic information

CAS: 729588-68-5
Standard SMILES: O=C(NC(=S)N1CCN(c2ccc(O)cc2)CC1)c1cccs1
InChIKey: RPXNEXHTWHCZFJ-UHFFFAOYSA-N
Molecular formula: C16H17N3O2S2
Average molar mass: 347.5 g/mol
Monoisotopic mass: 347.07621914

Names & identifiers

Preferred name: N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
IUPAC: N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide

Names & synonyms

N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamideMLS001003050CHEMBL1469871DTXSID601329544HMS2766P11AKOS034449051729588-68-5SMR000372684SR-01000040929SR-01000040929-1Z56065053

Database identifiers

CAS: 729588-68-5
PubChem CID: 2408596
DTXSID: DTXSID601329544
ChEMBL: CHEMBL1469871

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 116 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 23
Formal charge: 0
Complexity: 433

Experimental & physicochemical properties

Solubility41.7 [ug/mL] (The mean of the results at pH 7.4)

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