3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide

C13H16BrFN2OS — CID 61121402

IUPAC3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide
SMILESCCC(CC)(NC(=O)c1cc(F)cc(Br)c1)C(N)=S
InChIInChI=1S/C13H16BrFN2OS/c1-3-13(4-2,12(16)19)17-11(18)8-5-9(14)7-10(15)6-8/h5-7H,3-4H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyNJNBAFYDKSSQFD-UHFFFAOYSA-N
MW347.25 g/mol
LogP3.16
Rot. Bonds5

About 3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide

3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide (PubChem CID 61121402) has the molecular formula C13H16BrFN2OS and a molecular weight of 347.25 g/mol. Its IUPAC name is 3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide
PubChem CID61121402
Molecular FormulaC13H16BrFN2OS
Molecular Weight347.25 g/mol
Exact Mass346.02
IUPAC Name3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide
SMILESCCC(CC)(NC(=O)c1cc(F)cc(Br)c1)C(N)=S
InChIInChI=1S/C13H16BrFN2OS/c1-3-13(4-2,12(16)19)17-11(18)8-5-9(14)7-10(15)6-8/h5-7H,3-4H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyNJNBAFYDKSSQFD-UHFFFAOYSA-N
XLogP3.16
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.16
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-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide
CID 61120812
4-bromo-N-(3-carbamothioylpentan-3-yl)-2-fluorobenzamide
CID 61121380
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-fluorobenzamide
CID 114008312
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-5-fluorobenzamide
CID 62666899
N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide
CID 61121189
N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide
CID 61119230
3-bromo-5-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]benzamide
CID 55892094
2-[(3-bromo-5-fluorobenzoyl)amino]oxyacetic acid
CID 63929905
N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide
CID 104638560
N-(2-aminobutyl)-3-bromo-5-fluorobenzamide
CID 63731163
3-bromo-5-fluoro-N-(2-methylpropoxy)benzamide
CID 115409989
3-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)benzamide
CID 43476832

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide?
The IUPAC name of 3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide (CID 61121402) is 3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide is CCC(CC)(NC(=O)c1cc(F)cc(Br)c1)C(N)=S.
What is the InChIKey of 3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide?
The InChIKey is NJNBAFYDKSSQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2OS/c1-3-13(4-2,12(16)19)17-11(18)8-5-9(14)7-10(15)6-8/h5-7H,3-4H2,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of 3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide?
3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide has a molecular weight of 347.25 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide is sourced from PubChem (CID 61121402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).