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ZINC01103724 propan-2-yl,(6S)-4-methyl-6-[4-(phenylmethoxy)phenyl]-2-s

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摘 要:ZINC01103724 propan-2-yl,(6S)-4-methyl-6-[4-(phenylmethoxy)phenyl]-2-sulfanylidene-3,,6-dihydro-1H-pyrimidine-5-carboxylate,Canonical SMILES: CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)OC(C)C,Isomeric SMILES: CC1=C([C@@H](NC(=S)N1)C2=CC=C(C=C2)
[Synonyms]
ZINC01103724
[Structure]
ZINC01103724 propan-2-yl,(6S)-4-methyl-6-[4-(phenylmethoxy)phenyl]-2-s

[ Properties Computed from Structure]
Molecular Weight396.50256 [g/mol]
Molecular FormulaC22H24N2O3S
XLogP3.7
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count5
Exact Mass396.150763
MonoIsotopic Mass396.150763
Topological Polar Surface Area59.6
Heavy Atom Count28
Formal Charge0
Complexity591
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: propan-2-yl
(6S)-4-methyl-6-[4-(phenylmethoxy)phenyl]-2-sulfanylidene-3,
6-dihydro-1H-pyrimidine-5-carboxylate
Canonical SMILES: CC1=C(C(NC(=S)N1)C2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)OC(C)C
Isomeric SMILES: CC1=C([C@@H](NC(=S)N1)C2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)OC(C)C
InChI: InChI=1/C22H24N2O3S/c1-14(2)27-21(25)19-15(3)23-22(28)24-20(19)17-9-11-
18(12-10-17)26-13-16-7-5-4-6-8-16/h4-12,14,20H,13H2,1-3H3,(H2,23,24,
28)/t20-/m0/s1/f/h23-24H

 
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