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155782-52-8 | 4-Pyrimidinecarboxylic acid, hexahydro-6-methyl-2-thioxo-, trans- (9CI)
CAS No: 155782-52-8 Catalog No: AG001O6U MDL No:
Product Description
Catalog Number:
AG001O6U
Chemical Name:
4-Pyrimidinecarboxylic acid, hexahydro-6-methyl-2-thioxo-, trans- (9CI)
CAS Number:
155782-52-8
Molecular Formula:
C6H10N2O2S
Molecular Weight:
174.2208
IUPAC Name:
(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carboxylic acid
InChI:
InChI=1S/C6H10N2O2S/c1-3-2-4(5(9)10)8-6(11)7-3/h3-4H,2H2,1H3,(H,9,10)(H2,7,8,11)/t3-,4+/m1/s1
InChI Key:
GCRRQALGTLXDHL-DMTCNVIQSA-N
SMILES:
C[C@H]1C[C@@H](NC(=S)N1)C(=O)O
Properties
Complexity:
195
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
174.046g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
174.218g/mol
Monoisotopic Mass:
174.046g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
93.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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