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ZINC00233493 (6R)-4-methyl-6-phenyl-2-sulfanylidene-3,,6-dihydro-1H-py

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摘 要:ZINC00233493 (6R)-4-methyl-6-phenyl-2-sulfanylidene-3,,6-dihydro-1H-pyrimidine-5-carboxamide,Canonical SMILES: CC1=C(C(NC(=S)N1)C2=CC=CC=C2)C(=O)N,Isomeric SMILES: CC1=C([C@H](NC(=S)N1)C2=CC=CC=C2)C(=O)N,InChI: InChI=1/C12H13N3OS/c1-7-9(11(13)16)10(1
[Synonyms]
ZINC00233493
[Structure]
ZINC00233493 (6R)-4-methyl-6-phenyl-2-sulfanylidene-3,,6-dihydro-1H-py

[ Properties Computed from Structure]
Molecular Weight247.31612 [g/mol]
Molecular FormulaC12H13N3OS
XLogP0.1
H-Bond Donor3
H-Bond Acceptor1
Rotatable Bond Count2
Tautomer Count12
Exact Mass247.077933
MonoIsotopic Mass247.077933
Topological Polar Surface Area67.2
Heavy Atom Count17
Formal Charge0
Complexity372
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (6R)-4-methyl-6-phenyl-2-sulfanylidene-3,
6-dihydro-1H-pyrimidine-5-carboxamide
Canonical SMILES: CC1=C(C(NC(=S)N1)C2=CC=CC=C2)C(=O)N
Isomeric SMILES: CC1=C([C@H](NC(=S)N1)C2=CC=CC=C2)C(=O)N
InChI: InChI=1/C12H13N3OS/c1-7-9(11(13)16)10(15-12(17)14-7)8-5-3-2-4-6-8/h2-6,
10H,1H3,(H2,13,16)(H2,14,15,17)/t10-/m1/s1/f/h14-15H,13H2

 
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