3-methylbutanoic acid; (phenylmethyl) carbamimidothioate

Systemtic Name: 3-methylbutanoic acid; (phenylmethyl) carbamimidothioate Openeye Name: 2-benzylisothiourea; 3-methylbutanoic acid CAS Name: carbamimidothioic acid (phenylmethyl) ester; 3-methylbutanoic acid IUPAC Name: benzyl carbamimidothioate; 3-methylbutanoic acid Traditional Name: 2-benzylisothiourea; 3-methylbutyric acid Formula: C13H20N2O2S MolecularWeight: 268.3751

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)O.C1=CC=C(C=C1)CSC(=N)N

Isomeric SMILES

CC(C)CC(=O)O.C1=CC=C(C=C1)CSC(=N)N

InChI

InChI=1S/C8H10N2S.C5H10O2/c9-8(10)11-6-7-4-2-1-3-5-7;1-4(2)3-5(6)7/h1-5H,6H2,(H3,9,10);4H,3H2,1-2H3,(H,6,7)