4-phenylbutanoic acid; (phenylmethyl) carbamimidothioate

Systemtic Name: 4-phenylbutanoic acid; (phenylmethyl) carbamimidothioate Openeye Name: 2-benzylisothiourea; 4-phenylbutanoic acid CAS Name: carbamimidothioic acid (phenylmethyl) ester; 4-phenylbutanoic acid IUPAC Name: benzyl carbamimidothioate; 4-phenylbutanoic acid Traditional Name: 2-benzylisothiourea; 4-phenylbutyric acid Formula: C18H22N2O2S MolecularWeight: 330.44448

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C10H12O2.C8H10N2S/c11-10(12)8-4-7-9-5-2-1-3-6-9;9-8(10)11-6-7-4-2-1-3-5-7/h1-3,5-6H,4,7-8H2,(H,11,12);1-5H,6H2,(H3,9,10)