3-phenylbutanoic acid; (phenylmethyl) carbamimidothioate

Systemtic Name: 3-phenylbutanoic acid; (phenylmethyl) carbamimidothioate Openeye Name: 2-benzylisothiourea; 3-phenylbutanoic acid CAS Name: carbamimidothioic acid (phenylmethyl) ester; 3-phenylbutanoic acid IUPAC Name: benzyl carbamimidothioate; 3-phenylbutanoic acid Traditional Name: 2-benzylisothiourea; 3-phenylbutyric acid Formula: C18H22N2O2S MolecularWeight: 330.44448

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C10H12O2.C8H10N2S/c1-8(7-10(11)12)9-5-3-2-4-6-9;9-8(10)11-6-7-4-2-1-3-5-7/h2-6,8H,7H2,1H3,(H,11,12);1-5H,6H2,(H3,9,10)