S-[(Z)-2-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-5-oxidanyl-pent-2-en-3-yl] benzenecarbothioate

Systemtic Name: S-[(Z)-2-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl-methanoyl-amino]-5-oxidanyl-pent-2-en-3-yl] benzenecarbothioate Openeye Name: S-[(Z)-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-hydroxyethyl)prop-1-enyl] benzenecarbothioate CAS Name: benzenecarbothioic acid S-[(Z)-2-[(4-amino-2-methyl-5-pyrimidinyl)methyl-formylamino]-5-hydroxypent-2-en-3-yl] ester IUPAC Name: S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl] benzenecarbothioate Traditional Name: thiobenzoic acid S-[(Z)-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-hydroxyethyl)prop-1-enyl] ester Formula: C19H22N4O3S MolecularWeight: 386.46798

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SC(=O)C2=CC=CC=C2)C

Isomeric SMILES

CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\SC(=O)C2=CC=CC=C2)/C

InChI

InChI=1S/C19H22N4O3S/c1-13(23(12-25)11-16-10-21-14(2)22-18(16)20)17(8-9-24)27-19(26)15-6-4-3-5-7-15/h3-7,10,12,24H,8-9,11H2,1-2H3,(H2,20,21,22)/b17-13-