ethyl 5-(cyclohexylcarbamothioylamino)-1-[2-(2,4-ditert-butylphenoxy)ethanoyl]pyrazole-4-carboxylate

Systemtic Name: ethyl 5-(cyclohexylcarbamothioylamino)-1-[2-(2,4-ditert-butylphenoxy)ethanoyl]pyrazole-4-carboxylate Openeye Name: ethyl 5-(cyclohexylcarbamothioylamino)-1-[2-(2,4-ditert-butylphenoxy)acetyl]pyrazole-4-carboxylate CAS Name: 5-[[(cyclohexylamino)-sulfanylidenemethyl]amino]-1-[2-(2,4-ditert-butylphenoxy)-1-oxoethyl]-4-pyrazolecarboxylic acid ethyl ester IUPAC Name: ethyl 5-(cyclohexylcarbamothioylamino)-1-[2-(2,4-ditert-butylphenoxy)acetyl]pyrazole-4-carboxylate Traditional Name: 5-(cyclohexylthiocarbamoylamino)-1-[2-(2,4-ditert-butylphenoxy)acetyl]pyrazole-4-carboxylic acid ethyl ester Formula: C29H42N4O4S MolecularWeight: 542.73318

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(N=C1)C(=O)COC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)NC(=S)NC3CCCCC3

Isomeric SMILES

CCOC(=O)C1=C(N(N=C1)C(=O)COC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)NC(=S)NC3CCCCC3

InChI

InChI=1S/C29H42N4O4S/c1-8-36-26(35)21-17-30-33(25(21)32-27(38)31-20-12-10-9-11-13-20)24(34)18-37-23-15-14-19(28(2,3)4)16-22(23)29(5,6)7/h14-17,20H,8-13,18H2,1-7H3,(H2,31,32,38)