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Thiotepa
CAS: 52-24-4 | C6H12N3PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52-24-4
Molecular Formula:
C6H12N3PS
Molecular Weight:
189.22399999999996 g/mol
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
Identifiers:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 189.22 g/mol | Legacy Database |
| cas-canonical-smile | S=P(N1CC1)(N2CC2)N3CC3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FOCVUCIESVLUNU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 51.5 °C None | Legacy Database |
| cas-name | Thiotepa None | Legacy Database |
| LogP | 0.15770000000000017 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 189.22399999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 189.04895501399997 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 49.00400000000002 | RDKit |