[3-[(4-bromophenyl)carbamothioylamino]-1-oxidanyl-1-phosphono-propyl]phosphonic acid; N,N-diethylethanamine; hydrate

Systemtic Name: [3-[(4-bromophenyl)carbamothioylamino]-1-oxidanyl-1-phosphono-propyl]phosphonic acid; N,N-diethylethanamine; hydrate Openeye Name: [3-[(4-bromophenyl)carbamothioylamino]-1-hydroxy-1-phosphono-propyl]phosphonic acid; N,N-diethylethanamine; hydrate CAS Name: [3-[[(4-bromoanilino)-sulfanylidenemethyl]amino]-1-hydroxy-1-phosphonopropyl]phosphonic acid; N,N-diethylethanamine; hydrate IUPAC Name: [3-[(4-bromophenyl)carbamothioylamino]-1-hydroxy-1-phosphonopropyl]phosphonic acid; N,N-diethylethanamine; hydrate Traditional Name: [3-[(4-bromophenyl)thiocarbamoylamino]-1-hydroxy-1-phosphono-propyl]phosphonic acid; triethylamine; hydrate Formula: C16H32BrN3O8P2S MolecularWeight: 568.357102

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CC.C1=CC(=CC=C1NC(=S)NCCC(O)(P(=O)(O)O)P(=O)(O)O)Br.O

Isomeric SMILES

CCN(CC)CC.C1=CC(=CC=C1NC(=S)NCCC(O)(P(=O)(O)O)P(=O)(O)O)Br.O

InChI

InChI=1S/C10H15BrN2O7P2S.C6H15N.H2O/c11-7-1-3-8(4-2-7)13-9(23)12-6-5-10(14,21(15,16)17)22(18,19)20;1-4-7(5-2)6-3;/h1-4,14H,5-6H2,(H2,12,13,23)(H2,15,16,17)(H2,18,19,20);4-6H2,1-3H3;1H2