N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide

C12H14BrFN2OS — CID 17100465

IUPACN-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H14BrFN2OS/c1-2-3-4-11(17)16-12(18)15-10-6-5-8(13)7-9(10)14/h5-7H,2-4H2,1H3,(H2,15,16,17,18)
InChIKeyJNDVJFQZPIJDBD-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.59
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide

N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide (PubChem CID 17100465) has the molecular formula C12H14BrFN2OS and a molecular weight of 333.23 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide
PubChem CID17100465
Molecular FormulaC12H14BrFN2OS
Molecular Weight333.23 g/mol
Exact Mass332.00
IUPAC NameN-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)Nc1ccc(Br)cc1F
InChIInChI=1S/C12H14BrFN2OS/c1-2-3-4-11(17)16-12(18)15-10-6-5-8(13)7-9(10)14/h5-7H,2-4H2,1H3,(H2,15,16,17,18)
InChIKeyJNDVJFQZPIJDBD-UHFFFAOYSA-N
XLogP3.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.59
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

N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide
CID 54784813
1-(4-bromo-2-fluorophenyl)-3-ethylthiourea
CID 8669013
N-[(2,4-dichlorophenyl)carbamothioyl]pentanamide
CID 4925626
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 19629523
3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide
CID 22779598
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999
methyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 108808770
N-(4-bromo-2-fluorophenyl)-2-oxoacetamide
CID 146561302
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 1292820
N-[(4-bromo-2-fluorophenyl)carbamothioyl]-3-propoxybenzamide
CID 22775772

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide (CID 17100465) is N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide is CCCCC(=O)NC(=S)Nc1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide?
The InChIKey is JNDVJFQZPIJDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2OS/c1-2-3-4-11(17)16-12(18)15-10-6-5-8(13)7-9(10)14/h5-7H,2-4H2,1H3,(H2,15,16,17,18).
What are the key properties of N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide?
N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide has a molecular weight of 333.23 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)carbamothioyl]pentanamide is sourced from PubChem (CID 17100465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).