N-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide

C13H13BrFNOS — CID 12832958

IUPACN-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide
SMILESO=C1CCCCC1C(=S)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H13BrFNOS/c14-8-5-6-11(10(15)7-8)16-13(18)9-3-1-2-4-12(9)17/h5-7,9H,1-4H2,(H,16,18)
InChIKeyUDWVJBSMZQFBDD-UHFFFAOYSA-N
MW330.22 g/mol
LogP4.09
Rot. Bonds2

About N-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide

N-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide (PubChem CID 12832958) has the molecular formula C13H13BrFNOS and a molecular weight of 330.22 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide
PubChem CID12832958
Molecular FormulaC13H13BrFNOS
Molecular Weight330.22 g/mol
Exact Mass328.99
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide
SMILESO=C1CCCCC1C(=S)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H13BrFNOS/c14-8-5-6-11(10(15)7-8)16-13(18)9-3-1-2-4-12(9)17/h5-7,9H,1-4H2,(H,16,18)
InChIKeyUDWVJBSMZQFBDD-UHFFFAOYSA-N
XLogP4.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 54.09
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-(4-bromo-2-fluorophenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 79139023
N-(4-bromo-2-fluorophenyl)-2-cycloheptylacetamide
CID 114457942
[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-cyclooctylazanium
CID 9444268
1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea
CID 100602819
2-(4-bromo-2-fluoroanilino)-N-cyclopentylacetamide
CID 28574766
2-(4-bromo-2-fluoroanilino)cycloheptan-1-ol
CID 60898844
2-(4-bromo-2-fluoroanilino)-N-cyclopentylpropanamide
CID 43088713
(3S)-1-(benzenesulfonyl)-N-(4-bromo-2-fluorophenyl)piperidine-3-carboxamide
CID 27160447
N-(4-bromo-2-fluorophenyl)-2-oxoacetamide
CID 146561302
(1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide
CID 95975605
N-(4-bromo-2-fluorophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 113256407
(2R)-N-(4-bromo-2-fluorophenyl)-1-methylsulfonylpiperidine-2-carboxamide
CID 31407732

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide (CID 12832958) is N-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide is O=C1CCCCC1C(=S)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide?
The InChIKey is UDWVJBSMZQFBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNOS/c14-8-5-6-11(10(15)7-8)16-13(18)9-3-1-2-4-12(9)17/h5-7,9H,1-4H2,(H,16,18).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide?
N-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide has a molecular weight of 330.22 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide is sourced from PubChem (CID 12832958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).