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Molecule
Fursultiamine
CAS: 804-30-8 · C17H26N4O3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 804-30-8
- Molecular Formula
- C17H26N4O3S2
- Molecular Mass
- 398.55 g/mol
Identifiers
CAS Registry Number
804-30-8
SMILES
CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)[nH]c1=N
InChI Key
JTLXCMOFVBXEKD-UHFFFAOYSA-N
InChI
InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)
Names and Synonyms
- Fursultiamine Synonym
- N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[(tetrahydrofurfuryl)dithio]-1-butenyl]formamide Synonym
- Fursultiamine Synonym
- Judolor Synonym
- Thiamine tetrahydrofurfuryl disulfide Synonym
- TTFD Synonym
- Tetrahydrofurfuryl thiamine disulfide Synonym
- Diteftin Synonym
- Adventan Synonym
- Fursultiamin Synonym
- Linamin Synonym
- Retar B1 Synonym
- Thiamin tetrahydrofurfuryl disulfide Synonym
- Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-buten-1-yl]- Synonym
- Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[(tetrahydrofurfuryl)dithio]-1-butenyl]- Synonym
- Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-butenyl]- Synonym
- N-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-N-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-buten-1-yl]formamide Synonym
- Alinamin F Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 398.55 g/mol | CAS Common Chemistry |
| 398.5540000000001 g/mol | RDKit | |
| 398.554 g/mol | RDKit | |
| 398.54 g/mol | chempirical lib | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.29 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=CN(C(=C(SSCC1OCCC1)CCO)C)CC2=CN=C(N=C2N)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=JTLXCMOFVBXEKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C (decomp) | CAS Common Chemistry |
| Name | Fursultiamine | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 102.30000000000001 Ų | RDKit |
| 102.3 Ų | RDKit | |
| LogP | 2.33029 | RDKit |
| 2.3303 | RDKit | |
| Molar Refractivity | 104.21220000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 398.1446326920001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 398.55 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
