3-[(Aminoiminomethyl)thio]propanoic acid

C₄H₈N₂O₂SCAS 5398-29-8148.18 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

Properties

Molecular formula: C₄H₈N₂O₂S
Molar mass: 148.18 g/mol
Exact mass: 148.0306 Da
Melting point: 183–184 °C
logP: 0.09Crippen estimate
Polar surface area: 87.2 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed57.4% of notifiers
H302 Harmful if swallowed42.6% of notifiers
H317 May cause an allergic skin reaction99.5% of notifiers
H318 Causes serious eye damage41% of notifiers
H412 Harmful to aquatic life with long lasting effects99.5% of notifiers

Aggregated from 183 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P272, P273, P280, P301+P316, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P405, P501

Identifiers

CAS number

5398-29-8

SMILES

N=C(N)SCCC(=O)O

InChIKey

ICCLGNPZARKJKF-UHFFFAOYSA-N

InChI

InChI=1S/C4H8N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H2,(H3,5,6)(H,7,8)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

Propanoic acid, 3-[(aminoiminomethyl)thio]-
Propionic acid, 3-(amidinothio)-
β-Isothiureidopropionic acid
3-(Amidinothio)propionic acid
NSC 4453
ATPN

Work with 3-[(Aminoiminomethyl)thio]propanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

S-Carboxyethylisothiuronium chloride5425-78-559 % similar Thiodipropionic acid111-17-150 % similar 3,3′-Dithiodipropionic acid1119-62-650 % similar 2-S-Thiuronium ethanesulfonate108710-70-946 % similar 2-(Carbamimidoylsulfanyl)ethanesulfonic acid25985-57-346 % similar 3-(Methylthio)propanoic acid646-01-545 % similar Beta-Guanidinopropionic acid353-09-344 % similar S-(2-Aminoethyl)isothiuronium bromide hydrobromide56-10-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Methyl-1-(methylthio)-2-nitroethenamine61832-41-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook