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Prosultiamine
CAS: 59-58-5 | C15H24N4O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59-58-5
Molecular Formula:
C15H24N4O2S2
Molecular Mass:
356.52 g/mol
Names and Synonyms:
Prosultiamine
Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-(propyldithio)-1-buten-1-yl]-
Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-(propyldithio)-1-butenyl]-
N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-(propyldithio)-1-buten-1-yl]formamide
Alinamin
N-[4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-(propyldithio)-1-butenyl]formamide
Dithiopropylthiamine
2-[2′-Methyl-4′-aminopyrimidyl-(5′)]-methylformamido-5-hydroxy-Δ2-pentenyl-(3)-propyl disulfide
Prosultiamine
Thiamine propyl disulfide
TPD
Vitamin B1 propyl disulfide
Prosulthiamine
Arinamine
Tipidi
Nervilon
Neurvita
Aliton
Nevriton
Nuvelbi V. C. A.
Tiotiamina
Tiovit-B1
Thiamin propyl disulfide
Taketron
Binova
NSC 23893
NSC 677470
Identifiers:
SMILES:
CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)[nH]c1=N
InChI:
InChI=1S/C15H24N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h8,10,20H,4-7,9H2,1-3H3,(H2,16,17,18)
Key Properties
Melting Point
128.5 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.52 g/mol | CAS Common Chemistry |
| 356.517 g/mol | RDKit | |
| 356.13406800800004 g/mol | RDKit | |
| Canonical SMILES | O=CN(C(=C(SSCCC)CCO)C)CC1=CN=C(N=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h8,10,20H,4-7,9H2,1-3H3,(H2,16,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=UDCIYVVYDCXLSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128.5 °C (decomp) | CAS Common Chemistry |
| Name | Prosultiamine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.07 Ų | RDKit |
| LogP | 2.5612899999999996 | RDKit |
| Molar Refractivity | 95.52920000000005 | RDKit |
