Thiotepa

C₆H₁₂N₃PS — CID 5453

About Thiotepa

Thiotepa (PubChem CID 5453) has the molecular formula C₆H₁₂N₃PS and a molecular weight of 189.22 g/mol. Its IUPAC name is tris(aziridin-1-yl)-sulfanylidene-lambda5-phosphane.

Molecular Properties

• Compound Name: Thiotepa
• PubChem CID: 5453
• Molecular Formula: C₆H₁₂N₃PS
• Molecular Weight: 189.22 g/mol
• Exact Mass: 189.05
• IUPAC Name: tris(aziridin-1-yl)-sulfanylidene-lambda5-phosphane
• SMILES: S=P(N1CC1)(N1CC1)N1CC1
• InChI: InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
• InChIKey: FOCVUCIESVLUNU-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 9.03 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	189.22
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Thiotepa?

The IUPAC name of Thiotepa (CID 5453) is tris(aziridin-1-yl)-sulfanylidene-lambda5-phosphane.

What is the SMILES notation for Thiotepa?

The canonical SMILES for Thiotepa is S=P(N1CC1)(N1CC1)N1CC1.

What is the InChIKey of Thiotepa?

The InChIKey is FOCVUCIESVLUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2.

What are the key properties of Thiotepa?

Thiotepa has a molecular weight of 189.22 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Thiotepa is sourced from PubChem (CID 5453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5453 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2638 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.