N-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide

C20H22F2N2OS — CID 139263929

IUPACN-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide
SMILESCC(=O)N(Cc1ccccc1)C(C(=S)Nc1ccc(F)cc1F)C(C)C
InChIInChI=1S/C20H22F2N2OS/c1-13(2)19(20(26)23-18-10-9-16(21)11-17(18)22)24(14(3)25)12-15-7-5-4-6-8-15/h4-11,13,19H,12H2,1-3H3,(H,23,26)
InChIKeyZSOQFGUNOQYHTA-UHFFFAOYSA-N
MW376.47 g/mol
LogP4.78
Rot. Bonds6

About N-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide

N-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide (PubChem CID 139263929) has the molecular formula C20H22F2N2OS and a molecular weight of 376.47 g/mol. Its IUPAC name is N-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide
PubChem CID139263929
Molecular FormulaC20H22F2N2OS
Molecular Weight376.47 g/mol
Exact Mass376.14
IUPAC NameN-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide
SMILESCC(=O)N(Cc1ccccc1)C(C(=S)Nc1ccc(F)cc1F)C(C)C
InChIInChI=1S/C20H22F2N2OS/c1-13(2)19(20(26)23-18-10-9-16(21)11-17(18)22)24(14(3)25)12-15-7-5-4-6-8-15/h4-11,13,19H,12H2,1-3H3,(H,23,26)
InChIKeyZSOQFGUNOQYHTA-UHFFFAOYSA-N
XLogP4.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-hydroxy-3-methylbutanamide
CID 10833427
N-benzyl-N-[1-(benzylamino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide
CID 2771455
1-benzyl-3-(2,4-difluorophenyl)-1-ethylurea
CID 108989059
2-amino-N-(2,4-difluorophenyl)-3-phenylpropanamide
CID 24708745
benzyl-[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274668
2-(carbamoylamino)-N-(2,4-difluorophenyl)-3-phenylpropanamide
CID 18160928
3-[acetyl(2-phenylethyl)amino]-N-(2,4-difluorophenyl)propanamide
CID 113120880
2-(N-acetyl-2,4-difluoroanilino)-N-benzyl-N-propan-2-ylacetamide
CID 113178994
(2S)-2-(4-benzylpiperidin-1-yl)-N-(2,4-difluorophenyl)propanamide
CID 9430606
N-benzyl-N-propan-2-ylacetamide
CID 23534449
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]-[(1S)-1-phenylethyl]azanium
CID 9248668
2-[acetyl-[(4-fluorophenyl)methyl]amino]-N-(2,4-difluorophenyl)acetamide
CID 113162490

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide?
The IUPAC name of N-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide (CID 139263929) is N-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide.
What is the SMILES notation for N-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide?
The canonical SMILES for N-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide is CC(=O)N(Cc1ccccc1)C(C(=S)Nc1ccc(F)cc1F)C(C)C.
What is the InChIKey of N-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide?
The InChIKey is ZSOQFGUNOQYHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2OS/c1-13(2)19(20(26)23-18-10-9-16(21)11-17(18)22)24(14(3)25)12-15-7-5-4-6-8-15/h4-11,13,19H,12H2,1-3H3,(H,23,26).
What are the key properties of N-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide?
N-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide has a molecular weight of 376.47 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(2,4-difluoroanilino)-3-methyl-1-sulfanylidenebutan-2-yl]acetamide is sourced from PubChem (CID 139263929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).