4-(pyrimidin-2-ylmethylcarbamothioylsulfanyl)butanoic acid

Systemtic Name: 4-(pyrimidin-2-ylmethylcarbamothioylsulfanyl)butanoic acid Openeye Name: 4-(pyrimidin-2-ylmethylcarbamothioylsulfanyl)butanoic acid CAS Name: 4-[[(2-pyrimidinylmethylamino)-sulfanylidenemethyl]thio]butanoic acid IUPAC Name: 4-(pyrimidin-2-ylmethylcarbamothioylsulfanyl)butanoic acid Traditional Name: 4-(2-pyrimidylmethylthiocarbamoylthio)butyric acid Formula: C10H13N3O2S2 MolecularWeight: 271.35912

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Descriptors Computed from Structure

Canonical SMILES:

C1=CN=C(N=C1)CNC(=S)SCCCC(=O)O

Isomeric SMILES

C1=CN=C(N=C1)CNC(=S)SCCCC(=O)O

InChI

InChI=1S/C10H13N3O2S2/c14-9(15)3-1-6-17-10(16)13-7-8-11-4-2-5-12-8/h2,4-5H,1,3,6-7H2,(H,13,16)(H,14,15)