N-[5-[3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide

C16H28N2O9S2 — CID 138484515

About N-[5-[3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide

N-[5-[3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide (PubChem CID 138484515) has the molecular formula C16H28N2O9S2 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[5-[3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide.

Molecular Properties

• Compound Name: N-[5-[3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide
• PubChem CID: 138484515
• Molecular Formula: C16H28N2O9S2
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.12
• IUPAC Name: N-[5-[3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide
• SMILES: CC(=S)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=S)C1O
• InChI: InChI=1S/C16H28N2O9S2/c1-5(28)17-9-13(23)14(8(4-20)25-15(9)24)27-16-10(18-6(2)29)12(22)11(21)7(3-19)26-16/h7-16,19-24H,3-4H2,1-2H3,(H,17,28)(H,18,29)
• InChIKey: LZIMCGQRVRAFSQ-UHFFFAOYSA-N
• XLogP: -3.51
• TPSA: 173.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	-3.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide?

The IUPAC name of N-[5-[3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide (CID 138484515) is N-[5-[3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide.

What is the SMILES notation for N-[5-[3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide?

The canonical SMILES for N-[5-[3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide is CC(=S)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=S)C1O.

What is the InChIKey of N-[5-[3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide?

The InChIKey is LZIMCGQRVRAFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O9S2/c1-5(28)17-9-13(23)14(8(4-20)25-15(9)24)27-16-10(18-6(2)29)12(22)11(21)7(3-19)26-16/h7-16,19-24H,3-4H2,1-2H3,(H,17,28)(H,18,29).

What are the key properties of N-[5-[3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide?

N-[5-[3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide has a molecular weight of 456.54 g/mol, XLogP of -3.51, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(ethanethioylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanethioamide is sourced from PubChem (CID 138484515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).