methyl 4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbothioylamino]benzoate

Systemtic Name: methyl 4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbothioylamino]benzoate Openeye Name: methyl 4-[(4-pyrimidin-2-yl-1,4-diazepane-1-carbothioyl)amino]benzoate CAS Name: 4-[[[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[(4-pyrimidin-2-yl-1,4-diazepane-1-carbothioyl)amino]benzoate Traditional Name: 4-[[4-(2-pyrimidyl)-1,4-diazepane-1-carbothioyl]amino]benzoic acid methyl ester Formula: C18H21N5O2S MolecularWeight: 371.45664

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=S)N2CCCN(CC2)C3=NC=CC=N3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=S)N2CCCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C18H21N5O2S/c1-25-16(24)14-4-6-15(7-5-14)21-18(26)23-11-3-10-22(12-13-23)17-19-8-2-9-20-17/h2,4-9H,3,10-13H2,1H3,(H,21,26)