N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide

C12H14BrFN2OS — CID 114292368

IUPACN-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc(Br)c(F)c1)C(N)=S
InChIInChI=1S/C12H14BrFN2OS/c1-3-12(2,10(15)18)11(17)16-7-4-5-8(13)9(14)6-7/h4-6H,3H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyWEXRRIIHZOOUEZ-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.23
Rot. Bonds4

About N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide

N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide (PubChem CID 114292368) has the molecular formula C12H14BrFN2OS and a molecular weight of 333.23 g/mol. Its IUPAC name is N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide.

Molecular Properties

Compound NameN-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide
PubChem CID114292368
Molecular FormulaC12H14BrFN2OS
Molecular Weight333.23 g/mol
Exact Mass332.00
IUPAC NameN-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide
SMILESCCC(C)(C(=O)Nc1ccc(Br)c(F)c1)C(N)=S
InChIInChI=1S/C12H14BrFN2OS/c1-3-12(2,10(15)18)11(17)16-7-4-5-8(13)9(14)6-7/h4-6H,3H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyWEXRRIIHZOOUEZ-UHFFFAOYSA-N
XLogP3.23
TPSA55.12 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 ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide?
The IUPAC name of N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide (CID 114292368) is N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide.
What is the SMILES notation for N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide?
The canonical SMILES for N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide is CCC(C)(C(=O)Nc1ccc(Br)c(F)c1)C(N)=S.
What is the InChIKey of N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide?
The InChIKey is WEXRRIIHZOOUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2OS/c1-3-12(2,10(15)18)11(17)16-7-4-5-8(13)9(14)6-7/h4-6H,3H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide?
N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide has a molecular weight of 333.23 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide is sourced from PubChem (CID 114292368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).