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Cartap Hydrochloride
CAS: 15263-52-2 | C7H16ClN3O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15263-52-2
Molecular Formula:
C7H16ClN3O2S2
Molecular Mass:
273.81 g/mol
Names and Synonyms:
Cartap Hydrochloride
Carbamothioic acid, SC,SC′-[2-(dimethylamino)-1,3-propanediyl] ester, hydrochloride (1:1)
Carbamic acid, thio-, S,S′-[2-(dimethylamino)trimethylene] ester, monohydrochloride
Carbamothioic acid, S,S′-[2-(dimethylamino)-1,3-propanediyl] ester, monohydrochloride
1,3-Propanedithiol, 2-(dimethylamino)-, dicarbamate (ester), monohydrochloride
NTD 2
2-(Dimethylamino)-1,3-propanedithiol dicarbamate hydrochloride
Cartap hydrochloride
Padan
1,3-Bis(carbamoylthio)-2-(N,N-dimethylamino)propane hydrochloride
Vegetox
Padan 4G
Caldan
Suntap
Padan SG
Identifiers:
SMILES:
CN(C)C(CSC(=N)O)CSC(=N)O.Cl
InChI:
InChI=1S/C7H15N3O2S2.ClH/c1-10(2)5(3-13-6(8)11)4-14-7(9)12;/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12);1H
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 | 273.81 g/mol | CAS Common Chemistry |
| 273.811 g/mol | RDKit | |
| 273.03724643199996 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(SCC(N(C)C)CSC(=O)N)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H15N3O2S2.ClH/c1-10(2)5(3-13-6(8)11)4-14-7(9)12;/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12);1H | CAS Common Chemistry |
| InChI Key | InChIKey=MSHXTAQSSIEBQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cartap hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.40000000000002 Ų | RDKit |
| LogP | 1.79034 | RDKit |
| Molar Refractivity | 70.35000000000002 | RDKit |
