2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide

C13H16BrFN2OS — CID 61120812

IUPAC2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide
SMILESCCC(CC)(NC(=O)c1ccc(F)cc1Br)C(N)=S
InChIInChI=1S/C13H16BrFN2OS/c1-3-13(4-2,12(16)19)17-11(18)9-6-5-8(15)7-10(9)14/h5-7H,3-4H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyHVILULPRHBYEJW-UHFFFAOYSA-N
MW347.25 g/mol
LogP3.16
Rot. Bonds5

About 2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide

2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide (PubChem CID 61120812) has the molecular formula C13H16BrFN2OS and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide
PubChem CID61120812
Molecular FormulaC13H16BrFN2OS
Molecular Weight347.25 g/mol
Exact Mass346.02
IUPAC Name2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide
SMILESCCC(CC)(NC(=O)c1ccc(F)cc1Br)C(N)=S
InChIInChI=1S/C13H16BrFN2OS/c1-3-13(4-2,12(16)19)17-11(18)9-6-5-8(15)7-10(9)14/h5-7H,3-4H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyHVILULPRHBYEJW-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

4-bromo-N-(3-carbamothioylpentan-3-yl)-2-fluorobenzamide
CID 61121380
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride
CID 119570474
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-4-fluorobenzamide
CID 104579471
2-[(2-bromo-5-fluorobenzoyl)amino]-2-ethylbutanoic acid
CID 79806832
2-bromo-4-fluoro-N-(2-methylpentan-2-yl)benzamide
CID 115598469
2-bromo-4-fluorobenzohydrazide
CID 16780865
2-bromo-4-fluoro-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 113343240
N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide
CID 104638560
N-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide
CID 64950085
N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-4-fluorobenzamide
CID 81486385
methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate
CID 43423763
2-bromo-N-[2-(ethylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 119507213

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide?
The IUPAC name of 2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide (CID 61120812) is 2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide?
The canonical SMILES for 2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide is CCC(CC)(NC(=O)c1ccc(F)cc1Br)C(N)=S.
What is the InChIKey of 2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide?
The InChIKey is HVILULPRHBYEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2OS/c1-3-13(4-2,12(16)19)17-11(18)9-6-5-8(15)7-10(9)14/h5-7H,3-4H2,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of 2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide?
2-bromo-N-(3-carbamothioylpentan-3-yl)-4-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 2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide is sourced from PubChem (CID 61120812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).