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2-[4-[(4-Nitrophenyl)Methoxy]Phenyl]Ethyl Carbamimidothioate Methanesulfonate (1:1)
CAS: 182004-65-5 | C17H21N3O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
182004-65-5
Molecular Formula:
C17H21N3O6S2
Molecular Mass:
427.50 g/mol
Names and Synonyms:
2-[4-[(4-Nitrophenyl)Methoxy]Phenyl]Ethyl Carbamimidothioate Methanesulfonate (1:1)
Carbamimidothioic acid, 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester, methanesulfonate (1:1)
Carbamimidothioic acid, 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester, monomethanesulfonate
2-[4-[(4-Nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate methanesulfonate (1:1)
KB-R 7943
Identifiers:
SMILES:
CS(=O)(=O)O.N=C(N)SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.50 g/mol | CAS Common Chemistry |
| 427.50400000000013 g/mol | RDKit | |
| 427.087177392 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 109.41910000000004 | RDKit |
