(2-ethenyl-3-methyl-phenyl)methyl carbamimidothioate; 3,4,6-tris(chloranyl)-2-nitro-phenol

Systemtic Name: (2-ethenyl-3-methyl-phenyl)methyl carbamimidothioate; 3,4,6-tris(chloranyl)-2-nitro-phenol Openeye Name: 2-[(3-methyl-2-vinyl-phenyl)methyl]isothiourea; 3,4,6-trichloro-2-nitro-phenol CAS Name: carbamimidothioic acid (2-ethenyl-3-methylphenyl)methyl ester; 3,4,6-trichloro-2-nitrophenol IUPAC Name: (2-ethenyl-3-methylphenyl)methyl carbamimidothioate; 3,4,6-trichloro-2-nitrophenol Traditional Name: 2-(3-methyl-2-vinyl-benzyl)isothiourea; 3,4,6-trichloro-2-nitro-phenol Formula: C17H16Cl3N3O3S MolecularWeight: 448.75124

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)CSC(=N)N)C=C.C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])O)Cl

Isomeric SMILES

CC1=C(C(=CC=C1)CSC(=N)N)C=C.C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])O)Cl

InChI

InChI=1S/C11H14N2S.C6H2Cl3NO3/c1-3-10-8(2)5-4-6-9(10)7-14-11(12)13;7-2-1-3(8)6(11)5(4(2)9)10(12)13/h3-6H,1,7H2,2H3,(H3,12,13);1,11H