Back to Search
Molecule
Triapine
CAS: 143621-35-6 · C7H9N5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 143621-35-6
- Molecular Formula
- C7H9N5S
- Molecular Mass
- 195.25 g/mol
Identifiers
CAS Registry Number
143621-35-6
SMILES
N=C(S)NN=Cc1ncccc1N
InChI Key
XMYKNCNAZKMVQN-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)
Names and Synonyms
- Triapine Common Name
- Hydrazinecarbothioamide, 2-[(3-amino-2-pyridinyl)methylene]- Synonym
- 2-[(3-Amino-2-pyridinyl)methylene]hydrazinecarbothioamide Synonym
- 3-Aminopyridine-2-carboxaldehyde thiosemicarbazone Synonym
- NSC 663249 Synonym
- Triapine Synonym
- OCX 191 Synonym
- Pan 811 Synonym
- 3-AP Synonym
- OCX 0191 Synonym
- [(3-Aminopyridin-2-yl)methylideneamino]thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.25 g/mol | CAS Common Chemistry |
| 195.251 g/mol | RDKit | |
| 195.244 g/mol | chempirical lib | |
| Canonical SMILES | S=C(N)NN=CC1=NC=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XMYKNCNAZKMVQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triapine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.15 Ų | RDKit |
| LogP | 0.45187000000000005 | RDKit |
| 0.4519 | RDKit | |
| Molar Refractivity | 56.091800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.05786628799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 195.25 g/mol. Edit any field — others recompute live.
