(2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide

C13H13BrFN3OS — CID 40665575

IUPAC(2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nccn1C)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H13BrFN3OS/c1-8(20-13-16-5-6-18(13)2)12(19)17-11-4-3-9(14)7-10(11)15/h3-8H,1-2H3,(H,17,19)/t8-/m0/s1
InChIKeyWGOOLTKGQKAILA-QMMMGPOBSA-N
MW358.24 g/mol
LogP3.44
Rot. Bonds4

About (2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide

(2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide (PubChem CID 40665575) has the molecular formula C13H13BrFN3OS and a molecular weight of 358.24 g/mol. Its IUPAC name is (2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
PubChem CID40665575
Molecular FormulaC13H13BrFN3OS
Molecular Weight358.24 g/mol
Exact Mass356.99
IUPAC Name(2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nccn1C)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H13BrFN3OS/c1-8(20-13-16-5-6-18(13)2)12(19)17-11-4-3-9(14)7-10(11)15/h3-8H,1-2H3,(H,17,19)/t8-/m0/s1
InChIKeyWGOOLTKGQKAILA-QMMMGPOBSA-N
XLogP3.44
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40665594
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)propanamide
CID 8949236
N-(5-amino-2-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 43187425
(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 40953714
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 40529199
(2S)-N-(2,4-difluorophenyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40675179
(2R)-N-(2,4-difluorophenyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40675180
N-(2,4-difluorophenyl)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46625433
(2R)-1-(4-bromophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropan-1-one
CID 40529347
N-(4-bromo-2-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 84876363
2-(3-aminophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)propanamide
CID 18894169
(2R)-N-(3-acetylphenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 40529142

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide (CID 40665575) is (2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide is C[C@H](Sc1nccn1C)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of (2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
The InChIKey is WGOOLTKGQKAILA-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13BrFN3OS/c1-8(20-13-16-5-6-18(13)2)12(19)17-11-4-3-9(14)7-10(11)15/h3-8H,1-2H3,(H,17,19)/t8-/m0/s1.
What are the key properties of (2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
(2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide has a molecular weight of 358.24 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromo-2-fluorophenyl)-2-(1-methylimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 40665575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).