Cetotiamine

C₁₈H₂₆N₄O₆S — CID 3033983

About Cetotiamine

Cetotiamine (PubChem CID 3033983) has the molecular formula C₁₈H₂₆N₄O₆S and a molecular weight of 426.50 g/mol. Its IUPAC name is ethyl [(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate.

Molecular Properties

• Compound Name: Cetotiamine
• PubChem CID: 3033983
• Molecular Formula: C₁₈H₂₆N₄O₆S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.16
• IUPAC Name: ethyl [(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate
• SMILES: CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N
• InChI: InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12-
• InChIKey: YBROOZNJUDHTGE-QINSGFPZSA-N
• XLogP: 3.01
• TPSA: 133.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Cetotiamine?

The IUPAC name of Cetotiamine (CID 3033983) is ethyl [(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate.

What is the SMILES notation for Cetotiamine?

The canonical SMILES for Cetotiamine is CCOC(=O)OCC/C(SC(=O)OCC)=C(\C)N(C=O)Cc1cnc(C)nc1N.

What is the InChIKey of Cetotiamine?

The InChIKey is YBROOZNJUDHTGE-QINSGFPZSA-N. The full InChI is InChI=1S/C18H26N4O6S/c1-5-26-17(24)28-8-7-15(29-18(25)27-6-2)12(3)22(11-23)10-14-9-20-13(4)21-16(14)19/h9,11H,5-8,10H2,1-4H3,(H2,19,20,21)/b15-12-.

What are the key properties of Cetotiamine?

Cetotiamine has a molecular weight of 426.50 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Cetotiamine is sourced from PubChem (CID 3033983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3033983 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3081 — approved-drug record (CC BY-SA 4.0)

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