Name: Name:3-Quinolinecarbonitrile, 1,2,5,6,7,8-hexahydro-2-thioxo-4-(trifluoromethyl)-
Brand: Angene
SKU: AG0030W3
Rating: 90 (10 reviews)

3-Quinolinecarbonitrile, 1,2,5,6,7,8-hexahydro-2-thioxo-4-(trifluoromethyl)-

CAS No.:

306935-92-2

Catalog Number:

AG0030W3

Molecular Formula:

C11H9F3N2S

Molecular Weight:

258.2628

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Product Description

Catalog Number:

AG0030W3

Chemical Name:

3-Quinolinecarbonitrile, 1,2,5,6,7,8-hexahydro-2-thioxo-4-(trifluoromethyl)-

CAS Number:

306935-92-2

Molecular Formula:

C11H9F3N2S

Molecular Weight:

258.2628

MDL Number:

MFCD02180672

IUPAC Name:

2-sulfanylidene-4-(trifluoromethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

InChI:

InChI=1S/C11H9F3N2S/c12-11(13,14)9-6-3-1-2-4-8(6)16-10(17)7(9)5-15/h1-4H2,(H,16,17)

InChI Key:

VRDUDTDTFZCTHJ-UHFFFAOYSA-N

SMILES:

N#Cc1c(=S)[nH]c2c(c1C(F)(F)F)CCCC2

Properties

Complexity:

491

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

258.044g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

258.262g/mol

Monoisotopic Mass:

258.044g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

67.9A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9

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