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180537-92-2 | 3,5-Pyridinedicarbonitrile, 6-amino-4-heptyl-1,2-dihydro-2-thioxo-
CAS No: 180537-92-2 Catalog No: AG00222Z MDL No:
Product Description
Catalog Number:
AG00222Z
Chemical Name:
3,5-Pyridinedicarbonitrile, 6-amino-4-heptyl-1,2-dihydro-2-thioxo-
CAS Number:
180537-92-2
Molecular Formula:
C14H18N4S
Molecular Weight:
274.3845
IUPAC Name:
2-amino-4-heptyl-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
InChI:
InChI=1S/C14H18N4S/c1-2-3-4-5-6-7-10-11(8-15)13(17)18-14(19)12(10)9-16/h2-7H2,1H3,(H3,17,18,19)
InChI Key:
FTBNJXNDKXNFJR-UHFFFAOYSA-N
SMILES:
CCCCCCCc1c(C#N)c(N)[nH]c(=S)c1C#N
Properties
Complexity:
524
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.125g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
274.386g/mol
Monoisotopic Mass:
274.125g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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