N-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide

C8H5F5N2S2 — CID 129132061

IUPACN-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide
SMILESN#Cc1ccc(NC=S)cc1S(F)(F)(F)(F)F
InChIInChI=1S/C8H5F5N2S2/c9-17(10,11,12,13)8-3-7(15-5-16)2-1-6(8)4-14/h1-3,5H,(H,15,16)
InChIKeyGAKGOINXZBJSSB-UHFFFAOYSA-N
MW288.27 g/mol
LogP4.58
Rot. Bonds3

About N-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide

N-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide (PubChem CID 129132061) has the molecular formula C8H5F5N2S2 and a molecular weight of 288.27 g/mol. Its IUPAC name is N-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide.

Molecular Properties

Compound NameN-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide
PubChem CID129132061
Molecular FormulaC8H5F5N2S2
Molecular Weight288.27 g/mol
Exact Mass287.98
IUPAC NameN-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide
SMILESN#Cc1ccc(NC=S)cc1S(F)(F)(F)(F)F
InChIInChI=1S/C8H5F5N2S2/c9-17(10,11,12,13)8-3-7(15-5-16)2-1-6(8)4-14/h1-3,5H,(H,15,16)
InChIKeyGAKGOINXZBJSSB-UHFFFAOYSA-N
XLogP4.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dicyanophenyl)methanethioamide
CID 118487331
4-(methylsulfanylamino)-2-(pentafluoro-λ6-sulfanyl)benzonitrile
CID 129132056
4-isothiocyanato-2-(pentafluoro-λ6-sulfanyl)benzonitrile
CID 141385342
N-[4-bromo-3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide
CID 129131908
N-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)methanethioamide
CID 177332502
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-(3,4-dicyanoanilino)-N-methylbutanamide
CID 114001752
(3-chloro-4-cyanophenyl)cyanamide
CID 62481646
2-chloro-4-methanethioylbenzonitrile
CID 122435221
2-fluoro-4-(propylamino)benzonitrile
CID 115366947
N-(3-cyano-4-propan-2-yloxyphenyl)formamide
CID 169157316
N-(4-cyano-3-fluorophenyl)propanamide
CID 130705875

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide?
The IUPAC name of N-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide (CID 129132061) is N-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide.
What is the SMILES notation for N-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide?
The canonical SMILES for N-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide is N#Cc1ccc(NC=S)cc1S(F)(F)(F)(F)F.
What is the InChIKey of N-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide?
The InChIKey is GAKGOINXZBJSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F5N2S2/c9-17(10,11,12,13)8-3-7(15-5-16)2-1-6(8)4-14/h1-3,5H,(H,15,16).
What are the key properties of N-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide?
N-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide has a molecular weight of 288.27 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(pentafluoro-λ6-sulfanyl)phenyl]methanethioamide is sourced from PubChem (CID 129132061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).