chempirical

5-[(Phenylmethyl)thio]-1,3,4-thiadiazol-2-amine

C9H9N3S2CAS 25660-71-3223.31 g/mol

Open in Covalent MOL file
HNHNNSS
Sulfide

Properties

Molecular formula
C9H9N3S2
Molar mass
223.31 g/mol
Exact mass
223.0238 Da
Melting point
158 °C
logP
2.24Crippen estimate
Polar surface area
52.5 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Identifiers

CAS number
25660-71-3
SMILES
N=c1[nH]nc(SCc2ccccc2)s1
InChIKey
BHIGBGKIAJJBGD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N3S2/c10-8-11-12-9(14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)

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Names and synonyms

8 names
  • 1,3,4-Thiadiazol-2-amine, 5-[(phenylmethyl)thio]-
  • 1,3,4-Thiadiazole, 2-amino-5-(benzylthio)-
  • 2-Amino-5-benzylthio-1,3,4-thiadiazole
  • 2-Amino-5-benzylthio-1,2,4-thiadiazol
  • 2-Amino-5-benzylmercapto-1,3,4-thiadiazole
  • NSC 204491
  • 5-Benzylsulfanyl-2-amino-1,3,4-thiadiazole
  • 5-Amino-2-(benzylthio)-1,3,4-thiadiazole

Work with 5-[(Phenylmethyl)thio]-1,3,4-thiadiazol-2-amine

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

5-(Ethylthio)-1,3,4-thiadiazol-2-amine25660-70-254 % similar 5-(Methylthio)-1,3,4-thiadiazol-2-amine5319-77-746 % similar 5-Benzylthio-1H-tetrazole21871-47-641 % similar Benzyl phenyl sulfide831-91-440 % similar Dibenzyl disulfide150-60-735 % similar Dibenzyl sulfide538-74-935 % similar 5-(Trifluoromethyl)-1,3,4-thiadiazol-2-amine10444-89-035 % similar 2-Amino-5-ethyl-1,3,4-thiadiazole14068-53-235 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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