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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
Aziridine, 1,1′,1′′-phosphinothioylidynetris-
Phosphine sulfide, tris(1-aziridinyl)-
1,1′,1′′-Phosphinothioylidynetris[aziridine]
NSC 6396
Tespamin
Tespamine
Thiotriethylenephosphoramide
Triaziridinylphosphine sulfide
N,N′,N′′-Triethylenethiophosphoramide
Triethylenethiophosphorotriamide
Tris(1-aziridinyl)phosphine sulfide
Triethylenethiophosphoramide
Tri(ethyleneimino)thiophosphoramide
Thiophosphoramide, N,N′,N′′-tri-1,2-ethanediyl-
Phosphorothioic triamide, N,N′,N′′-tri-1,2-ethanediyl-
Thiophosphamide
Thiotepa
Oncotiotepa
Phosphorothioic acid triethylenetriamide
Thiotef
Tiofosfamid
Thiofozil
Tiofozil
Tiofosyl
TSPA
Tio-TEF
Girostan
N,N′,N′′-Triethylenethiophosphortriamide
Tris(aziridinyl)phosphine sulfide
AI 3-24916
Tri-1-aziridinylphosphine sulfide
Thioplex
STEPA
CBC 806495
Oncothio-tepa
TESPA
Oncotepa
Thio-Tepa S
NCI C01649
SK 6882
Thio-Tep
Tris(aziridinyl)phosphine-thioxide
Tepadina

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.

External Resources

All Properties

Comprehensive physical and chemical properties

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

Physical Properties

Property Value Source
LogP 0.15770000000000017 RDKit
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

Molar

Property Value Source
Molar Refractivity 49.00400000000002 RDKit

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