but-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)

C18H32N4O6S2 — CID 67763241

IUPACbut-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)
SMILESCCOC1CC(C)SC(N)=N1.CCOC1CC(C)SC(N)=N1.O=C(O)C=CC(=O)O
InChIInChI=1S/2C7H14N2OS.C4H4O4/c2*1-3-10-6-4-5(2)11-7(8)9-6;5-3(6)1-2-4(7)8/h2*5-6H,3-4H2,1-2H3,(H2,8,9);1-2H,(H,5,6)(H,7,8)
InChIKeyWVTRKOZDNAGWRP-UHFFFAOYSA-N
MW464.61 g/mol
LogP2.09
Rot. Bonds6

About but-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)

but-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine) (PubChem CID 67763241) has the molecular formula C18H32N4O6S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is but-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine).

Molecular Properties

Compound Namebut-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)
PubChem CID67763241
Molecular FormulaC18H32N4O6S2
Molecular Weight464.61 g/mol
Exact Mass464.18
IUPAC Namebut-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)
SMILESCCOC1CC(C)SC(N)=N1.CCOC1CC(C)SC(N)=N1.O=C(O)C=CC(=O)O
InChIInChI=1S/2C7H14N2OS.C4H4O4/c2*1-3-10-6-4-5(2)11-7(8)9-6;5-3(6)1-2-4(7)8/h2*5-6H,3-4H2,1-2H3,(H2,8,9);1-2H,(H,5,6)(H,7,8)
InChIKeyWVTRKOZDNAGWRP-UHFFFAOYSA-N
XLogP2.09
TPSA169.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)?
The IUPAC name of but-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine) (CID 67763241) is but-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine).
What is the SMILES notation for but-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)?
The canonical SMILES for but-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine) is CCOC1CC(C)SC(N)=N1.CCOC1CC(C)SC(N)=N1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)?
The InChIKey is WVTRKOZDNAGWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H14N2OS.C4H4O4/c2*1-3-10-6-4-5(2)11-7(8)9-6;5-3(6)1-2-4(7)8/h2*5-6H,3-4H2,1-2H3,(H2,8,9);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)?
but-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine) has a molecular weight of 464.61 g/mol, XLogP of 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine) is sourced from PubChem (CID 67763241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).