Propanoic acid, 3-[(aminoiminomethyl)thio]-
PubChem CID: 79387
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| Compound Synonyms | 5398-29-8, 3-(Amidinothio)propionic acid, 3-carbamimidoylsulfanylpropanoic acid, beta-Isothiureidopropionic acid, 3-(Aminoiminomethyl)thiopropanoic acid, 3-(carbamimidoylsulfanyl)propanoic acid, 3-[(aminoiminomethyl)thio]propanoic acid, ELW4MN66TD, Propionic acid, 3-(amidinothio)-, Propanoic acid, 3-((aminoiminomethyl)thio)-, Propanoic acid, 3-[(aminoiminomethyl)thio]-, NSC 4453, NSC-4453, EINECS 226-430-0, AI3-18125, DTXSID30862451, 3-(Carbamimidoylthio)propanoic acid, 3-((aminoiminomethyl)thio)propanoic acid, WLN: QV2SYZUM, UNII-ELW4MN66TD, I2-Isothiureidopropionic acid, CHEMBL20443, SCHEMBL4285415, .beta.-Isothiureidopropionic acid, DTXCID70207680, NSC4453, ICCLGNPZARKJKF-UHFFFAOYSA-N, 3-(Carbamimidoylthio)propanoicacid, STK677152, 3-Carbamimidoylsulfanyl-propionic acid, AKOS003615368, Propionic acid, 3-(amidinothio)-(8CI), Propanoic acid, 3-(aminoiminomethyl)thio-, 3-{[amino(imino)methyl]thio}propanoic acid, NS00080698, C15948, 226-430-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OC=O)CCSC=N)N |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 126.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-carbamimidoylsulfanylpropanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8N2O2S |
| Inchi Key | ICCLGNPZARKJKF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3-methyl-thiopropanoic-acid |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CSC(=N)N |
| Compound Name | Propanoic acid, 3-[(aminoiminomethyl)thio]- |
| Exact Mass | 148.031 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.031 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 148.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H8N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H2,(H3,5,6)(H,7,8) |
| Smiles | C(CSC(=N)N)C(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279