chempirical

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

C4H10N2O3S2CAS 21668-81-5198.25 g/mol

Open in Covalent MOL file
NHH2NSSOOOH
SulfideSulfonic 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 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
4

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-[(Aminoiminomethyl)thio]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

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