1-[3-(azepan-1-ylsulfonyl)phenyl]-3-(3,4-dimethylphenyl)thiourea

Systemtic Name: 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-(3,4-dimethylphenyl)thiourea Openeye Name: 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-(3,4-dimethylphenyl)thiourea CAS Name: 1-[3-(1-azepanylsulfonyl)phenyl]-3-(3,4-dimethylphenyl)thiourea IUPAC Name: 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-(3,4-dimethylphenyl)thiourea Traditional Name: 1-[3-(azepan-1-ylsulfonyl)phenyl]-3-(3,4-dimethylphenyl)thiourea Formula: C21H27N3O2S2 MolecularWeight: 417.58798

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=S)NC2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3)C

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=S)NC2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3)C

InChI

InChI=1S/C21H27N3O2S2/c1-16-10-11-19(14-17(16)2)23-21(27)22-18-8-7-9-20(15-18)28(25,26)24-12-5-3-4-6-13-24/h7-11,14-15H,3-6,12-13H2,1-2H3,(H2,22,23,27)