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Molecule
Thiotepa
CAS: 52-24-4 · C6H12N3PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52-24-4
- Molecular Formula
- C6H12N3PS
- Molecular Mass
- 189.22 g/mol
Identifiers
CAS Registry Number
52-24-4
SMILES
S=P(N1CC1)(N1CC1)N1CC1
InChI Key
FOCVUCIESVLUNU-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2
Names and Synonyms
- Thiotepa Synonym
- Aziridine, 1,1′,1′′-phosphinothioylidynetris- Synonym
- Phosphine sulfide, tris(1-aziridinyl)- Synonym
- 1,1′,1′′-Phosphinothioylidynetris[aziridine] Synonym
- NSC 6396 Synonym
- Tespamin Synonym
- Tespamine Synonym
- Thiotriethylenephosphoramide Synonym
- Triaziridinylphosphine sulfide Synonym
- N,N′,N′′-Triethylenethiophosphoramide Synonym
- Triethylenethiophosphorotriamide Synonym
- Tris(1-aziridinyl)phosphine sulfide Synonym
- Triethylenethiophosphoramide Synonym
- Tri(ethyleneimino)thiophosphoramide Synonym
- Thiophosphoramide, N,N′,N′′-tri-1,2-ethanediyl- Synonym
- Phosphorothioic triamide, N,N′,N′′-tri-1,2-ethanediyl- Synonym
- Thiophosphamide Synonym
- Thiotepa Synonym
- Oncotiotepa Synonym
- Phosphorothioic acid triethylenetriamide Synonym
- Thiotef Synonym
- Tiofosfamid Synonym
- Thiofozil Synonym
- Tiofozil Synonym
- Tiofosyl Synonym
- TSPA Synonym
- Tio-TEF Synonym
- Girostan Synonym
- N,N′,N′′-Triethylenethiophosphortriamide Synonym
- Tris(aziridinyl)phosphine sulfide Synonym
- AI 3-24916 Synonym
- Tri-1-aziridinylphosphine sulfide Synonym
- Thioplex Synonym
- STEPA Synonym
- CBC 806495 Synonym
- Oncothio-tepa Synonym
- TESPA Synonym
- Oncotepa Synonym
- Thio-Tepa S Synonym
- NCI C01649 Synonym
- SK 6882 Synonym
- Thio-Tep Synonym
- Tris(aziridinyl)phosphine-thioxide Synonym
- Tepadina Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.22 g/mol | CAS Common Chemistry |
| 189.22399999999996 g/mol | RDKit | |
| 189.224 g/mol | RDKit | |
| 189.217 g/mol | chempirical lib | |
| Canonical SMILES | S=P(N1CC1)(N2CC2)N3CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FOCVUCIESVLUNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51.5 °C | CAS Common Chemistry |
| Name | Thiotepa | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.03 Ų | RDKit |
| LogP | 0.15770000000000017 | RDKit |
| 0.1577 | RDKit | |
| Molar Refractivity | 49.00400000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 189.04895501399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 189.22 g/mol. Edit any field — others recompute live.
