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Molecule
2-[4-[(4-Nitrophenyl)Methoxy]Phenyl]Ethyl Carbamimidothioate Methanesulfonate (1:1)
CAS: 182004-65-5 · C17H21N3O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 182004-65-5
- Molecular Formula
- C17H21N3O6S2
- Molecular Mass
- 427.50 g/mol
Identifiers
CAS Registry Number
182004-65-5
SMILES
CS(=O)(=O)O.N=C(N)SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChI Key
WGIKEBHIKKWJLG-UHFFFAOYSA-N
InChI
InChI=1S/C16H17N3O3S.CH4O3S/c17-16(18)23-10-9-12-3-7-15(8-4-12)22-11-13-1-5-14(6-2-13)19(20)21;1-5(2,3)4/h1-8H,9-11H2,(H3,17,18);1H3,(H,2,3,4)
Names and Synonyms
- 2-[4-[(4-Nitrophenyl)Methoxy]Phenyl]Ethyl Carbamimidothioate Methanesulfonate (1:1) Synonym
- Carbamimidothioic acid, 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester, methanesulfonate (1:1) Synonym
- Carbamimidothioic acid, 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester, monomethanesulfonate Synonym
- 2-[4-[(4-Nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate methanesulfonate (1:1) Synonym
- KB-R 7943 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.50 g/mol | CAS Common Chemistry |
| 427.50400000000013 g/mol | RDKit | |
| 427.504 g/mol | RDKit | |
| 427.49 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)CCSC(=N)N.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H17N3O3S.CH4O3S/c17-16(18)23-10-9-12-3-7-15(8-4-12)22-11-13-1-5-14(6-2-13)19(20)21;1-5(2,3)4/h1-8H,9-11H2,(H3,17,18);1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=WGIKEBHIKKWJLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[4-[(4-Nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate methanesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 156.61 Ų | RDKit |
| LogP | 2.8469700000000016 | RDKit |
| 2.847 | RDKit | |
| Molar Refractivity | 109.41910000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 427.087177392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 427.50 g/mol. Edit any field — others recompute live.
