5-(2-(Dimethylamino)ethyl)-1-(p-ethoxyphenyl)-2-thiobarbituric acid

HCID 3033752

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Basic information

CAS: 93150-46-0
Standard SMILES: CCOc1ccc(N2C(=O)C(CCN(C)C)C(=O)NC2=S)cc1
InChIKey: QHCXQHKAWSHBOK-UHFFFAOYSA-N
Molecular formula: C16H21N3O3S
Average molar mass: 335.4 g/mol
Monoisotopic mass: 335.13036271

Names & identifiers

Preferred name: 5-(2-(Dimethylamino)ethyl)-1-(p-ethoxyphenyl)-2-thiobarbituric acid
IUPAC: 5-[2-(dimethylamino)ethyl]-1-(4-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Names & synonyms

93150-46-0BRN 09312145-(2-(Dimethylamino)ethyl)-1-(p-ethoxyphenyl)-2-thiobarbituric acidBARBITURIC ACID, 5-(2-(DIMETHYLAMINO)ETHYL)-1-(p-ETHOXYPHENYL)-2-THIO-DTXSID709186485-[2-(Dimethylamino)ethyl]-3-(4-ethoxyphenyl)-6-hydroxy-2-sulfanylidene-2,5-dihydropyrimidin-4(3H)-one

Database identifiers

CAS: 93150-46-0
PubChem CID: 3033752
DTXSID: DTXSID70918648
Nikkaji: J62.447K

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 94 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 23
Formal charge: 0
Complexity: 461

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