2-(pentafluoro-λ6-sulfanyl)benzenecarbothioamide

C7H6F5NS2 — CID 87803075

IUPAC2-(pentafluoro-λ6-sulfanyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1S(F)(F)(F)(F)F
InChIInChI=1S/C7H6F5NS2/c8-15(9,10,11,12)6-4-2-1-3-5(6)7(13)14/h1-4H,(H2,13,14)
InChIKeyQTEAIUZVVLXLJM-UHFFFAOYSA-N
MW263.26 g/mol
LogP3.98
Rot. Bonds2

About 2-(pentafluoro-λ6-sulfanyl)benzenecarbothioamide

2-(pentafluoro-λ6-sulfanyl)benzenecarbothioamide (PubChem CID 87803075) has the molecular formula C7H6F5NS2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 2-(pentafluoro-λ6-sulfanyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(pentafluoro-λ6-sulfanyl)benzenecarbothioamide
PubChem CID87803075
Molecular FormulaC7H6F5NS2
Molecular Weight263.26 g/mol
Exact Mass262.99
IUPAC Name2-(pentafluoro-λ6-sulfanyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1S(F)(F)(F)(F)F
InChIInChI=1S/C7H6F5NS2/c8-15(9,10,11,12)6-4-2-1-3-5(6)7(13)14/h1-4H,(H2,13,14)
InChIKeyQTEAIUZVVLXLJM-UHFFFAOYSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chlorobenzenecarbothioamide
CID 139147259
2-aminobenzenecarbothioamide;hydrochloride
CID 172866295
acridine-1-carbothioamide
CID 154008733
2-formylbenzenecarbothioamide
CID 23021460
2-(benzenecarboximidoyl)benzenecarbothioamide
CID 87473973
5-chloro-2-(pentafluoro-λ6-sulfanyl)benzamide
CID 66523568
2-(2-chloroanilino)benzenecarbothioamide
CID 28601867
2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenecarbothioamide
CID 168862218
2-(2-fluoroethylamino)benzenecarbothioamide
CID 130504409
benzene-1,2-dicarboxamide;hydrazine
CID 158131121
CID 67588186
CID 67588186
2-trimethylsilyloxybenzenecarbothioamide
CID 167731480

Frequently Asked Questions

What is the IUPAC name of 2-(pentafluoro-λ6-sulfanyl)benzenecarbothioamide?
The IUPAC name of 2-(pentafluoro-λ6-sulfanyl)benzenecarbothioamide (CID 87803075) is 2-(pentafluoro-λ6-sulfanyl)benzenecarbothioamide.
What is the SMILES notation for 2-(pentafluoro-λ6-sulfanyl)benzenecarbothioamide?
The canonical SMILES for 2-(pentafluoro-λ6-sulfanyl)benzenecarbothioamide is NC(=S)c1ccccc1S(F)(F)(F)(F)F.
What is the InChIKey of 2-(pentafluoro-λ6-sulfanyl)benzenecarbothioamide?
The InChIKey is QTEAIUZVVLXLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F5NS2/c8-15(9,10,11,12)6-4-2-1-3-5(6)7(13)14/h1-4H,(H2,13,14).
What are the key properties of 2-(pentafluoro-λ6-sulfanyl)benzenecarbothioamide?
2-(pentafluoro-λ6-sulfanyl)benzenecarbothioamide has a molecular weight of 263.26 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentafluoro-λ6-sulfanyl)benzenecarbothioamide is sourced from PubChem (CID 87803075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).