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

C15H20BrFN2OS — CID 65437545

IUPACN-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)Nc1ccc(Br)c(F)c1)C(N)=S
InChIInChI=1S/C15H20BrFN2OS/c1-3-7-15(8-4-2,13(18)21)14(20)19-10-5-6-11(16)12(17)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyIJLUOJXAFHJUMN-UHFFFAOYSA-N
MW375.31 g/mol
LogP4.40
Rot. Bonds7

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

N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-propylpentanamide (PubChem CID 65437545) has the molecular formula C15H20BrFN2OS and a molecular weight of 375.31 g/mol. Its IUPAC name is N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-propylpentanamide.

Molecular Properties

Compound NameN-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-propylpentanamide
PubChem CID65437545
Molecular FormulaC15H20BrFN2OS
Molecular Weight375.31 g/mol
Exact Mass374.05
IUPAC NameN-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-propylpentanamide
SMILESCCCC(CCC)(C(=O)Nc1ccc(Br)c(F)c1)C(N)=S
InChIInChI=1S/C15H20BrFN2OS/c1-3-7-15(8-4-2,13(18)21)14(20)19-10-5-6-11(16)12(17)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyIJLUOJXAFHJUMN-UHFFFAOYSA-N
XLogP4.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 54.40
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-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-methylbutanamide
CID 114292368
3-amino-N-(4-bromo-3-fluorophenyl)-2,2-dimethyl-3-sulfanylidenepropanamide
CID 65435769
N-(4-bromo-3-fluorophenyl)-3-chloro-2,2-dimethylpropanamide
CID 65436510
3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821308
N-(4-bromo-3-fluorophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 114037844
N-(4-bromo-3-fluorophenyl)octanamide
CID 65429012
ethyl 2-(4-bromo-3-fluoroanilino)butanoate
CID 65437331
N-(3-bromo-5-methylphenyl)-2-carbamothioyl-2-ethylbutanamide
CID 107583679
(2S)-2-amino-N-(4-bromo-3-fluorophenyl)-3-methylpentanamide
CID 65437911
N-(4-bromo-3-methoxyphenyl)-2-carbamothioyl-2-methylbutanamide
CID 82867900
1-(4-bromo-3-fluorophenyl)-2-tert-butylguanidine
CID 65436239
1-(4-bromo-3-fluorophenyl)-3-(3,4-difluorophenyl)urea
CID 171854849

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-propylpentanamide?
The IUPAC name of N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-propylpentanamide (CID 65437545) is N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-propylpentanamide.
What is the SMILES notation for N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-propylpentanamide?
The canonical SMILES for N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-propylpentanamide is CCCC(CCC)(C(=O)Nc1ccc(Br)c(F)c1)C(N)=S.
What is the InChIKey of N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-propylpentanamide?
The InChIKey is IJLUOJXAFHJUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2OS/c1-3-7-15(8-4-2,13(18)21)14(20)19-10-5-6-11(16)12(17)9-10/h5-6,9H,3-4,7-8H2,1-2H3,(H2,18,21)(H,19,20).
What are the key properties of N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-propylpentanamide?
N-(4-bromo-3-fluorophenyl)-2-carbamothioyl-2-propylpentanamide has a molecular weight of 375.31 g/mol, XLogP of 4.40, 7 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-propylpentanamide is sourced from PubChem (CID 65437545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).