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Home > Nitro Compounds > 478246-83-2
478246-83-2 | 9-methyl-2-{[(3-nitrophenyl)methyl]sulfanyl}-5H-thiochromeno[4,3-d]pyrimidine
CAS No: 478246-83-2 Catalog No: AG00IZ4R MDL No:MFCD01568537
Product Description
Catalog Number:
AG00IZ4R
Chemical Name:
9-methyl-2-{[(3-nitrophenyl)methyl]sulfanyl}-5H-thiochromeno[4,3-d]pyrimidine
CAS Number:
478246-83-2
Molecular Formula:
C19H15N3O2S2
Molecular Weight:
381.4713
MDL Number:
MFCD01568537
IUPAC Name:
9-methyl-2-[(3-nitrophenyl)methylsulfanyl]-5H-thiochromeno[4,3-d]pyrimidine
InChI:
InChI=1S/C19H15N3O2S2/c1-12-5-6-17-16(7-12)18-14(11-25-17)9-20-19(21-18)26-10-13-3-2-4-15(8-13)22(23)24/h2-9H,10-11H2,1H3
InChI Key:
AXDAEUOSQHVEEH-UHFFFAOYSA-N
SMILES:
Cc1ccc2c(c1)c1nc(SCc3cccc(c3)[N+](=O)[O-])ncc1CS2
Properties
Complexity:
504
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
381.061g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
381.468g/mol
Monoisotopic Mass:
381.061g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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