(E)-but-2-enoic acid; (phenylmethyl) carbamimidothioate

Systemtic Name: (E)-but-2-enoic acid; (phenylmethyl) carbamimidothioate Openeye Name: 2-benzylisothiourea; (E)-but-2-enoic acid CAS Name: (E)-2-butenoic acid; carbamimidothioic acid (phenylmethyl) ester IUPAC Name: benzyl carbamimidothioate; (E)-but-2-enoic acid Traditional Name: 2-benzylisothiourea; crotonic acid Formula: C12H16N2O2S MolecularWeight: 252.33264

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C8H10N2S.C4H6O2/c9-8(10)11-6-7-4-2-1-3-5-7;1-2-3-4(5)6/h1-5H,6H2,(H3,9,10);2-3H,1H3,(H,5,6)/b;3-2+