3-[(Aminoiminomethyl)thio]-1-propanesulfonic acid

C₄H₁₀N₂O₃S₂CAS 21668-81-5198.25 g/mol

Open in Covalent MOL file

Sulfide Sulfonic acid

Properties

Molecular formula: C₄H₁₀N₂O₃S₂
Molar mass: 198.25 g/mol
Exact mass: 198.0133 Da
logP: -0.11Crippen estimate
Polar surface area: 104.2 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 4

Hazards

Danger

H302 Harmful if swallowed76.6% of notifiers
H312 Harmful in contact with skin15.4% of notifiers
H314 Causes severe skin burns and eye damage24% of notifiers
H317 May cause an allergic skin reaction61.1% of notifiers
H412 Harmful to aquatic life with long lasting effects61.1% of notifiers

Aggregated from 175 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

21668-81-5

SMILES

N=C(N)SCCCS(=O)(=O)O

InChIKey

MQLJIOAPXLAGAP-UHFFFAOYSA-N

InChI

InChI=1S/C4H10N2O3S2/c5-4(6)10-2-1-3-11(7,8)9/h1-3H2,(H3,5,6)(H,7,8,9)

Weigh it out

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

Names and synonyms

8 names

1-Propanesulfonic acid, 3-[(aminoiminomethyl)thio]-
1-Propanesulfonic acid, 3-(amidinothio)-
Pseudourea, 2-(3-sulfopropyl)-
Isothioureidopropylsulfonic acid
3-S-Thiuronium propanesulfonate
3-(Amidinothio)propanesulfonic acid
3-(Amidinothio)propane-1-sulfonic acid
UPS

Work with 3-[(Aminoiminomethyl)thio]-1-propanesulfonic 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

2-S-Thiuronium ethanesulfonate108710-70-980 % similar 2-(Carbamimidoylsulfanyl)ethanesulfonic acid25985-57-380 % similar 1,3-Propanedisulfonic acid21668-77-945 % similar 1,4-Butanedisulfonic acid27665-39-045 % similar 3-[(Aminoiminomethyl)thio]propanoic acid5398-29-843 % similar Homotaurine3687-18-142 % similar 1-Octanesulfonic acid3944-72-740 % similar S-(2-Aminoethyl)isothiuronium bromide hydrobromide56-10-040 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook