ZINC00277788,BAS 00890439,Thiobenzoic acid 4,6-dimethyl-pyrimidin-2-yl

[Synonyms]
ZINC00277788
BAS 00890439
Thiobenzoic acid 4,6-dimethyl-pyrimidin-2-yl ester

[Structure]

[ Properties Computed from Structure]

Molecular Weight	244.31218 [g/mol]
Molecular Formula	C13H12N2OS
XLogP	2.3
H-Bond Donor	0
H-Bond Acceptor	3
Rotatable Bond Count	3
Exact Mass	244.067034
MonoIsotopic Mass	244.067034
Topological Polar Surface Area	42.9
Heavy Atom Count	17
Formal Charge	0
Complexity	256
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

[ Descriptors Computed from Structure]
IUPAC Name: S-(4,6-dimethylpyrimidin-2-yl) benzenecarbothioate
Canonical SMILES: CC1=CC(=NC(=N1)SC(=O)C2=CC=CC=C2)C
InChI: InChI=1/C13H12N2OS/c1-9-8-10(2)15-13(14-9)17-12(16)11-6-4-3-5-7-11/h3-
8H,1-2H3