4-[(5-chloranyl-1,3-dimethyl-pyrazol-4-yl)methyl]-N-(3-ethylphenyl)-1,4-diazepane-1-carbothioamide

Systemtic Name: 4-[(5-chloranyl-1,3-dimethyl-pyrazol-4-yl)methyl]-N-(3-ethylphenyl)-1,4-diazepane-1-carbothioamide Openeye Name: 4-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-N-(3-ethylphenyl)-1,4-diazepane-1-carbothioamide CAS Name: 4-[(5-chloro-1,3-dimethyl-4-pyrazolyl)methyl]-N-(3-ethylphenyl)-1,4-diazepane-1-carbothioamide IUPAC Name: 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-N-(3-ethylphenyl)-1,4-diazepane-1-carbothioamide Traditional Name: 4-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-N-(3-ethylphenyl)-1,4-diazepane-1-carbothioamide Formula: C20H28ClN5S MolecularWeight: 405.98782

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)NC(=S)N2CCCN(CC2)CC3=C(N(N=C3C)C)Cl

Isomeric SMILES

CCC1=CC(=CC=C1)NC(=S)N2CCCN(CC2)CC3=C(N(N=C3C)C)Cl

InChI

InChI=1S/C20H28ClN5S/c1-4-16-7-5-8-17(13-16)22-20(27)26-10-6-9-25(11-12-26)14-18-15(2)23-24(3)19(18)21/h5,7-8,13H,4,6,9-12,14H2,1-3H3,(H,22,27)