[5-[(4-butoxyphenyl)methyl]-6-chloranyl-2-methylsulfanyl-pyrimidin-4-yl] carbamimidothioate hydrochloride

Systemtic Name: [5-[(4-butoxyphenyl)methyl]-6-chloranyl-2-methylsulfanyl-pyrimidin-4-yl] carbamimidothioate hydrochloride Openeye Name: 2-[5-[(4-butoxyphenyl)methyl]-6-chloro-2-methylsulfanyl-pyrimidin-4-yl]isothiourea hydrochloride CAS Name: carbamimidothioic acid [5-[(4-butoxyphenyl)methyl]-6-chloro-2-(methylthio)-4-pyrimidinyl] ester hydrochloride IUPAC Name: [5-[(4-butoxyphenyl)methyl]-6-chloro-2-methylsulfanylpyrimidin-4-yl] carbamimidothioate hydrochloride Traditional Name: 2-[5-(4-butoxybenzyl)-6-chloro-2-(methylthio)pyrimidin-4-yl]isothiourea hydrochloride Formula: C17H22Cl2N4OS2 MolecularWeight: 433.41878

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)CC2=C(N=C(N=C2Cl)SC)SC(=N)N.Cl

Isomeric SMILES

CCCCOC1=CC=C(C=C1)CC2=C(N=C(N=C2Cl)SC)SC(=N)N.Cl

InChI

InChI=1S/C17H21ClN4OS2.ClH/c1-3-4-9-23-12-7-5-11(6-8-12)10-13-14(18)21-17(24-2)22-15(13)25-16(19)20;/h5-8H,3-4,9-10H2,1-2H3,(H3,19,20);1H