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Molecule
Prosultiamine
CAS: 59-58-5 · C15H24N4O2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59-58-5
- Molecular Formula
- C15H24N4O2S2
- Molecular Mass
- 356.52 g/mol
Identifiers
CAS Registry Number
59-58-5
SMILES
CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)[nH]c1=N
InChI Key
UDCIYVVYDCXLSX-UHFFFAOYSA-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)
Names and Synonyms
- Prosultiamine Synonym
- Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-(propyldithio)-1-buten-1-yl]- Synonym
- Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-(propyldithio)-1-butenyl]- Synonym
- N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-(propyldithio)-1-buten-1-yl]formamide Synonym
- Alinamin Synonym
- N-[4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-(propyldithio)-1-butenyl]formamide Synonym
- Dithiopropylthiamine Synonym
- 2-[2′-Methyl-4′-aminopyrimidyl-(5′)]-methylformamido-5-hydroxy-Δ2-pentenyl-(3)-propyl disulfide Synonym
- Prosultiamine Synonym
- Thiamine propyl disulfide Synonym
- TPD Synonym
- Vitamin B1 propyl disulfide Synonym
- Prosulthiamine Synonym
- Arinamine Synonym
- Tipidi Synonym
- Nervilon Synonym
- Neurvita Synonym
- Aliton Synonym
- Nevriton Synonym
- Nuvelbi V. C. A. Synonym
- Tiotiamina Synonym
- Tiovit-B1 Synonym
- Thiamin propyl disulfide Synonym
- Taketron Synonym
- Binova Synonym
- NSC 23893 Synonym
- NSC 677470 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 356.52 g/mol | CAS Common Chemistry |
| 356.517 g/mol | RDKit | |
| 356.503 g/mol | chempirical lib | |
| 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 |
| 2.5613 | RDKit | |
| Molar Refractivity | 95.52920000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 356.13406800800004 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.
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MW = 356.52 g/mol. Edit any field — others recompute live.
