S-(2-[(1H-Indol-3-ylmethyl)amino]ethyl) dihydrogen thiophosphate

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Basic information

CAS: 16468-98-7
Standard SMILES: C/C=C(\C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: BNEFYUSURPWDHG-GQCTYLIASA-N
Molecular formula: C10H14N2O3
Average molar mass: 210.23 g/mol
Monoisotopic mass: 210.10044231

Names & identifiers

Preferred name: S-(2-[(1H-Indol-3-ylmethyl)amino]ethyl) dihydrogen thiophosphate
IUPAC: 5-[(E)-but-2-en-2-yl]-5-ethyl-1,3-diazinane-2,4,6-trione

Names & synonyms

5-[(E)-but-2-en-2-yl]-5-ethyl-1,3-diazinane-2,4,6-trioneS-(2-[(1H-Indol-3-ylmethyl)amino]ethyl) dihydrogen thiophosphateNSC125737Butabarbital M (OH, -H2O)BNEFYUSURPWDHG-GQCTYLIASA-NDTXSID001377040NSC-125737(4-Cyanomethyl-2,3,5,6-tetramethyl-phenyl)acetonitrile2,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methyl-1-propenyl)-

Database identifiers

CAS: 16468-98-7
PubChem CID: 5352734
DTXSID: DTXSID001377040

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 75.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 338

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Compound notes

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