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Molecule
3-[(Aminoiminomethyl)Thio]Propanoic Acid
CAS: 5398-29-8 · C4H8N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5398-29-8
- Molecular Formula
- C4H8N2O2S
- Molecular Mass
- 148.19 g/mol
Identifiers
CAS Registry Number
5398-29-8
SMILES
N=C(N)SCCC(=O)O
InChI Key
ICCLGNPZARKJKF-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H2,(H3,5,6)(H,7,8)
Names and Synonyms
- 3-[(Aminoiminomethyl)Thio]Propanoic Acid Synonym
- Propanoic acid, 3-[(aminoiminomethyl)thio]- Synonym
- Propionic acid, 3-(amidinothio)- Synonym
- 3-[(Aminoiminomethyl)thio]propanoic acid Synonym
- β-Isothiureidopropionic acid Synonym
- 3-(Amidinothio)propionic acid Synonym
- NSC 4453 Synonym
- ATPN Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.19 g/mol | CAS Common Chemistry |
| 148.187 g/mol | RDKit | |
| 148.18 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCSC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H2,(H3,5,6)(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ICCLGNPZARKJKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183-184 °C | CAS Common Chemistry |
| Name | 3-[(Aminoiminomethyl)thio]propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 87.17 Ų | RDKit |
| LogP | 0.08776999999999985 | RDKit |
| 0.0878 | RDKit | |
| Molar Refractivity | 36.62490000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 148.030648496 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
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MW = 148.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8N2O2S.
