tert-butyl 4-[4-azanyl-2-chloranyl-5-(pentan-3-ylcarbamothioylamino)phenyl]piperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[4-azanyl-2-chloranyl-5-(pentan-3-ylcarbamothioylamino)phenyl]piperazine-1-carboxylate Openeye Name: tert-butyl 4-[4-amino-2-chloro-5-(1-ethylpropylcarbamothioylamino)phenyl]piperazine-1-carboxylate CAS Name: 4-[4-amino-2-chloro-5-[[(pentan-3-ylamino)-sulfanylidenemethyl]amino]phenyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[4-amino-2-chloro-5-(pentan-3-ylcarbamothioylamino)phenyl]piperazine-1-carboxylate Traditional Name: 4-[4-amino-2-chloro-5-(1-ethylpropylthiocarbamoylamino)phenyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C21H34ClN5O2S MolecularWeight: 456.04496

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)NC(=S)NC1=C(C=C(C(=C1)N2CCN(CC2)C(=O)OC(C)(C)C)Cl)N

Isomeric SMILES

CCC(CC)NC(=S)NC1=C(C=C(C(=C1)N2CCN(CC2)C(=O)OC(C)(C)C)Cl)N

InChI

InChI=1S/C21H34ClN5O2S/c1-6-14(7-2)24-19(30)25-17-13-18(15(22)12-16(17)23)26-8-10-27(11-9-26)20(28)29-21(3,4)5/h12-14H,6-11,23H2,1-5H3,(H2,24,25,30)