N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide

C12H14BrFN2OS — CID 107600452

IUPACN-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide
SMILESCCCC(C(=O)Nc1c(F)cccc1Br)C(N)=S
InChIInChI=1S/C12H14BrFN2OS/c1-2-4-7(11(15)18)12(17)16-10-8(13)5-3-6-9(10)14/h3,5-7H,2,4H2,1H3,(H2,15,18)(H,16,17)
InChIKeyGRNZNNBOIXFYHO-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.23
Rot. Bonds5

About N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide

N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide (PubChem CID 107600452) has the molecular formula C12H14BrFN2OS and a molecular weight of 333.23 g/mol. Its IUPAC name is N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide.

Molecular Properties

Compound NameN-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide
PubChem CID107600452
Molecular FormulaC12H14BrFN2OS
Molecular Weight333.23 g/mol
Exact Mass332.00
IUPAC NameN-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide
SMILESCCCC(C(=O)Nc1c(F)cccc1Br)C(N)=S
InChIInChI=1S/C12H14BrFN2OS/c1-2-4-7(11(15)18)12(17)16-10-8(13)5-3-6-9(10)14/h3,5-7H,2,4H2,1H3,(H2,15,18)(H,16,17)
InChIKeyGRNZNNBOIXFYHO-UHFFFAOYSA-N
XLogP3.23
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2-bromo-6-fluorophenyl)butanamide
CID 107599827
2-amino-N-(2-bromo-6-fluorophenyl)-4-methylsulfonylbutanamide
CID 107600024
N-(2-bromo-5-methylphenyl)-2-carbamothioylpentanamide
CID 82757577
(2R)-2-amino-N-(2-bromo-6-fluorophenyl)-4-methylsulfanylbutanamide
CID 107599885
N-(2-bromo-6-fluorophenyl)acetamide
CID 59145529
N-(2-amino-2-sulfanylideneethyl)-N'-(2-bromo-6-fluorophenyl)oxamide
CID 107600457
2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide
CID 114839881
6-amino-N-(2-bromo-6-fluorophenyl)-4-ethylhexanamide
CID 107599928
N-(2-bromo-6-fluorophenyl)-2-(4-carbamothioylphenyl)acetamide
CID 107600467
N-(3-bromo-4-fluorophenyl)-2-carbamothioylbutanamide
CID 104779003
methyl 2-(2-bromo-6-fluoroanilino)-2-oxoacetate
CID 107602508
2-amino-N-(2,6-difluorophenyl)hexanamide
CID 54928730

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide?
The IUPAC name of N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide (CID 107600452) is N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide.
What is the SMILES notation for N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide?
The canonical SMILES for N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide is CCCC(C(=O)Nc1c(F)cccc1Br)C(N)=S.
What is the InChIKey of N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide?
The InChIKey is GRNZNNBOIXFYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2OS/c1-2-4-7(11(15)18)12(17)16-10-8(13)5-3-6-9(10)14/h3,5-7H,2,4H2,1H3,(H2,15,18)(H,16,17).
What are the key properties of N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide?
N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide has a molecular weight of 333.23 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-6-fluorophenyl)-2-carbamothioylpentanamide is sourced from PubChem (CID 107600452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).