(pyrimidin-5-ylcarbamothioylamino) 2-azanylazepane-1-carboxylate

Systemtic Name: (pyrimidin-5-ylcarbamothioylamino) 2-azanylazepane-1-carboxylate Openeye Name: (pyrimidin-5-ylcarbamothioylamino) 2-aminoazepane-1-carboxylate CAS Name: 2-amino-1-azepanecarboxylic acid [[(5-pyrimidinylamino)-sulfanylidenemethyl]amino] ester IUPAC Name: (pyrimidin-5-ylcarbamothioylamino) 2-aminoazepane-1-carboxylate Traditional Name: 2-aminoazepane-1-carboxylic acid (5-pyrimidylthiocarbamoylamino) ester Formula: C12H18N6O2S MolecularWeight: 310.37532

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(N(CC1)C(=O)ONC(=S)NC2=CN=CN=C2)N

Isomeric SMILES

C1CCC(N(CC1)C(=O)ONC(=S)NC2=CN=CN=C2)N

InChI

InChI=1S/C12H18N6O2S/c13-10-4-2-1-3-5-18(10)12(19)20-17-11(21)16-9-6-14-8-15-7-9/h6-8,10H,1-5,13H2,(H2,16,17,21)