Name: Name:3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-thioxo-4-(trifluoromethyl)-
Brand: Angene
SKU: AG0023EC
Rating: 90 (10 reviews)

3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-thioxo-4-(trifluoromethyl)-

CAS No.:

182127-92-0

Catalog Number:

AG0023EC

Molecular Formula:

C8H5F3N2S

Molecular Weight:

218.1989

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Product Description

Catalog Number:

AG0023EC

Chemical Name:

3-Pyridinecarbonitrile, 1,2-dihydro-6-methyl-2-thioxo-4-(trifluoromethyl)-

CAS Number:

182127-92-0

Molecular Formula:

C8H5F3N2S

Molecular Weight:

218.1989

MDL Number:

MFCD01313795

IUPAC Name:

6-methyl-2-sulfanylidene-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile

InChI:

InChI=1S/C8H5F3N2S/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)

InChI Key:

SNXNHTJMLREHDW-UHFFFAOYSA-N

SMILES:

N#Cc1c(cc([nH]c1=S)C)C(F)(F)F

Properties

Complexity:

395

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

218.013g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

218.197g/mol

Monoisotopic Mass:

218.013g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

67.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.5

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101

Properties