3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide

C12H15BrFN3OS — CID 106096810

IUPAC3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C12H15BrFN3OS/c1-12(2,5-8(15)18)17-7-4-3-6(11(16)19)9(13)10(7)14/h3-4,17H,5H2,1-2H3,(H2,15,18)(H2,16,19)
InChIKeyOPWFAMPHTJZVAA-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.29
Rot. Bonds5

About 3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide

3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide (PubChem CID 106096810) has the molecular formula C12H15BrFN3OS and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide.

Molecular Properties

Compound Name3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide
PubChem CID106096810
Molecular FormulaC12H15BrFN3OS
Molecular Weight348.24 g/mol
Exact Mass347.01
IUPAC Name3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1ccc(C(N)=S)c(Br)c1F
InChIInChI=1S/C12H15BrFN3OS/c1-12(2,5-8(15)18)17-7-4-3-6(11(16)19)9(13)10(7)14/h3-4,17H,5H2,1-2H3,(H2,15,18)(H2,16,19)
InChIKeyOPWFAMPHTJZVAA-UHFFFAOYSA-N
XLogP2.29
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide
CID 114142934
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-tert-butylacetamide
CID 107535302
2-bromo-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide
CID 107534710
2-bromo-3-fluoro-4-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107534736
2-(4-carbamothioyl-2,3-difluoroanilino)-2-methylpropanamide
CID 107934852
2-bromo-3-fluoro-4-[3-(methanesulfonamido)propylamino]benzenecarbothioamide
CID 106339106
4-amino-2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]benzamide
CID 106095687
2-bromo-3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 107534862
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]-3-fluorobenzenecarbothioamide
CID 106010367
2-bromo-3-fluoro-4-(2,3,4-trifluoroanilino)benzenecarbothioamide
CID 107534526
2-bromo-3-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenecarbothioamide
CID 107535134

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide?
The IUPAC name of 3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide (CID 106096810) is 3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide.
What is the SMILES notation for 3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide?
The canonical SMILES for 3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide is CC(C)(CC(N)=O)Nc1ccc(C(N)=S)c(Br)c1F.
What is the InChIKey of 3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide?
The InChIKey is OPWFAMPHTJZVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3OS/c1-12(2,5-8(15)18)17-7-4-3-6(11(16)19)9(13)10(7)14/h3-4,17H,5H2,1-2H3,(H2,15,18)(H2,16,19).
What are the key properties of 3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide?
3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide has a molecular weight of 348.24 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide is sourced from PubChem (CID 106096810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).