methyl 2-[[4-[(1-ethylpyrazol-4-yl)methylcarbamothioylamino]-3,5-dimethyl-pyrazol-1-yl]methyl]benzoate

Systemtic Name: methyl 2-[[4-[(1-ethylpyrazol-4-yl)methylcarbamothioylamino]-3,5-dimethyl-pyrazol-1-yl]methyl]benzoate Openeye Name: methyl 2-[[4-[(1-ethylpyrazol-4-yl)methylcarbamothioylamino]-3,5-dimethyl-pyrazol-1-yl]methyl]benzoate CAS Name: 2-[[4-[[[(1-ethyl-4-pyrazolyl)methylamino]-sulfanylidenemethyl]amino]-3,5-dimethyl-1-pyrazolyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-[(1-ethylpyrazol-4-yl)methylcarbamothioylamino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate Traditional Name: 2-[[4-[(1-ethylpyrazol-4-yl)methylthiocarbamoylamino]-3,5-dimethyl-pyrazol-1-yl]methyl]benzoic acid methyl ester Formula: C21H26N6O2S MolecularWeight: 426.53514

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C=N1)CNC(=S)NC2=C(N(N=C2C)CC3=CC=CC=C3C(=O)OC)C

Isomeric SMILES

CCN1C=C(C=N1)CNC(=S)NC2=C(N(N=C2C)CC3=CC=CC=C3C(=O)OC)C

InChI

InChI=1S/C21H26N6O2S/c1-5-26-12-16(11-23-26)10-22-21(30)24-19-14(2)25-27(15(19)3)13-17-8-6-7-9-18(17)20(28)29-4/h6-9,11-12H,5,10,13H2,1-4H3,(H2,22,24,30)