2-[2,4-bis(4-chlorophenyl)-5-cyano-6-oxidanylidene-pyrimidin-1-yl]ethyl carbamimidothioate hydrochloride

Systemtic Name: 2-[2,4-bis(4-chlorophenyl)-5-cyano-6-oxidanylidene-pyrimidin-1-yl]ethyl carbamimidothioate hydrochloride Openeye Name: 2-[2-[2,4-bis(4-chlorophenyl)-5-cyano-6-oxo-pyrimidin-1-yl]ethyl]isothiourea hydrochloride CAS Name: carbamimidothioic acid 2-[2,4-bis(4-chlorophenyl)-5-cyano-6-oxo-1-pyrimidinyl]ethyl ester hydrochloride IUPAC Name: 2-[2,4-bis(4-chlorophenyl)-5-cyano-6-oxopyrimidin-1-yl]ethyl carbamimidothioate hydrochloride Traditional Name: 2-[2-[2,4-bis(4-chlorophenyl)-5-cyano-6-keto-pyrimidin-1-yl]ethyl]isothiourea hydrochloride Formula: C20H16Cl3N5OS MolecularWeight: 480.79794

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=C(C(=O)N(C(=N2)C3=CC=C(C=C3)Cl)CCSC(=N)N)C#N)Cl.Cl

Isomeric SMILES

C1=CC(=CC=C1C2=C(C(=O)N(C(=N2)C3=CC=C(C=C3)Cl)CCSC(=N)N)C#N)Cl.Cl

InChI

InChI=1S/C20H15Cl2N5OS.ClH/c21-14-5-1-12(2-6-14)17-16(11-23)19(28)27(9-10-29-20(24)25)18(26-17)13-3-7-15(22)8-4-13;/h1-8H,9-10H2,(H3,24,25);1H