N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide

C14H6F11N3S — CID 2830734

IUPACN-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide
SMILESFC(F)(F)C(=C(NC(=S)n1cnc2ccccc21)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H6F11N3S/c15-11(16,14(23,24)25)9(8(12(17,18)19)13(20,21)22)27-10(29)28-5-26-6-3-1-2-4-7(6)28/h1-5H,(H,27,29)
InChIKeyCWSVYBBCCUFGIZ-UHFFFAOYSA-N
MW457.27 g/mol
LogP5.34
Rot. Bonds2

About N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide

N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide (PubChem CID 2830734) has the molecular formula C14H6F11N3S and a molecular weight of 457.27 g/mol. Its IUPAC name is N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide.

Molecular Properties

Compound NameN-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide
PubChem CID2830734
Molecular FormulaC14H6F11N3S
Molecular Weight457.27 g/mol
Exact Mass457.01
IUPAC NameN-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide
SMILESFC(F)(F)C(=C(NC(=S)n1cnc2ccccc21)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H6F11N3S/c15-11(16,14(23,24)25)9(8(12(17,18)19)13(20,21)22)27-10(29)28-5-26-6-3-1-2-4-7(6)28/h1-5H,(H,27,29)
InChIKeyCWSVYBBCCUFGIZ-UHFFFAOYSA-N
XLogP5.34
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.27
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4,4,4-trifluorobutyl)benzimidazole-1-carboxamide
CID 156708262
N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]pyridin-2-amine
CID 101033012
5-(benzimidazol-1-yl)-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
CID 164747509
N-(benzimidazole-1-carbothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2830768
N-phenylbenzimidazole-1-carboxamide
CID 13125705
1-(benzimidazol-1-yl)-2-(methylamino)ethanone
CID 110460341
1-[1-(benzimidazol-1-yl)-2-bromo-2-chloroethenyl]benzimidazole
CID 657893
(E)-3-(benzimidazol-1-yl)-4-hydroxy-4-methylpent-2-enenitrile
CID 6516059
benzimidazol-1-yl(1H-imidazol-2-yl)methanone
CID 110466447
(1R)-1-(benzimidazol-1-yl)-2,2-difluoro-1-phenylpropan-1-ol
CID 125154602
1-(benzimidazol-1-yl)-2-[[2-(benzimidazol-1-yl)-2-oxoethyl]sulfanylmethylsulfanyl]ethanone
CID 3845970
bromomethyl benzimidazole-1-carboxylate
CID 135347541

Frequently Asked Questions

What is the IUPAC name of N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide?
The IUPAC name of N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide (CID 2830734) is N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide.
What is the SMILES notation for N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide?
The canonical SMILES for N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide is FC(F)(F)C(=C(NC(=S)n1cnc2ccccc21)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide?
The InChIKey is CWSVYBBCCUFGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F11N3S/c15-11(16,14(23,24)25)9(8(12(17,18)19)13(20,21)22)27-10(29)28-5-26-6-3-1-2-4-7(6)28/h1-5H,(H,27,29).
What are the key properties of N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide?
N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide has a molecular weight of 457.27 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]benzimidazole-1-carbothioamide is sourced from PubChem (CID 2830734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).