N-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide

C19H8ClF5N4OS — CID 87488048

IUPACN-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide
SMILESC[C@@](C#N)(COc1cc(C#N)c(C#N)cc1Cl)NC(=S)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H8ClF5N4OS/c1-19(6-28,7-30-11-3-9(5-27)8(4-26)2-10(11)20)29-18(31)12-13(21)15(23)17(25)16(24)14(12)22/h2-3H,7H2,1H3,(H,29,31)/t19-/m1/s1
InChIKeyFZSQOAFCWVZXII-LJQANCHMSA-N
MW470.81 g/mol
LogP4.41
Rot. Bonds5

About N-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide

N-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide (PubChem CID 87488048) has the molecular formula C19H8ClF5N4OS and a molecular weight of 470.81 g/mol. Its IUPAC name is N-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide.

Molecular Properties

Compound NameN-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide
PubChem CID87488048
Molecular FormulaC19H8ClF5N4OS
Molecular Weight470.81 g/mol
Exact Mass470.00
IUPAC NameN-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide
SMILESC[C@@](C#N)(COc1cc(C#N)c(C#N)cc1Cl)NC(=S)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H8ClF5N4OS/c1-19(6-28,7-30-11-3-9(5-27)8(4-26)2-10(11)20)29-18(31)12-13(21)15(23)17(25)16(24)14(12)22/h2-3H,7H2,1H3,(H,29,31)/t19-/m1/s1
InChIKeyFZSQOAFCWVZXII-LJQANCHMSA-N
XLogP4.41
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.81
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 140526805
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118320
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118321
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 11338760
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11201492
N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 88879523
N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 87383419
N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618
3-(2-fluoro-5-methylphenoxy)-2-methyl-2-(methylamino)propanenitrile
CID 64853489
3-chloro-4-(2-hydroxy-2-methylbutoxy)benzonitrile
CID 114493855
3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile
CID 82085345

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide?
The IUPAC name of N-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide (CID 87488048) is N-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide.
What is the SMILES notation for N-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide?
The canonical SMILES for N-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide is C[C@@](C#N)(COc1cc(C#N)c(C#N)cc1Cl)NC(=S)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide?
The InChIKey is FZSQOAFCWVZXII-LJQANCHMSA-N. The full InChI is InChI=1S/C19H8ClF5N4OS/c1-19(6-28,7-30-11-3-9(5-27)8(4-26)2-10(11)20)29-18(31)12-13(21)15(23)17(25)16(24)14(12)22/h2-3H,7H2,1H3,(H,29,31)/t19-/m1/s1.
What are the key properties of N-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide?
N-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide has a molecular weight of 470.81 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide is sourced from PubChem (CID 87488048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).