2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide

C13H14BrN3OS — CID 47388358

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide
SMILESCc1cc(SCC(=O)Nc2ccn[nH]2)c(C)cc1Br
InChIInChI=1S/C13H14BrN3OS/c1-8-6-11(9(2)5-10(8)14)19-7-13(18)16-12-3-4-15-17-12/h3-6H,7H2,1-2H3,(H2,15,16,17,18)
InChIKeyMVHKFMXYZVPFGN-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.52
Rot. Bonds4

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide (PubChem CID 47388358) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide
PubChem CID47388358
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide
SMILESCc1cc(SCC(=O)Nc2ccn[nH]2)c(C)cc1Br
InChIInChI=1S/C13H14BrN3OS/c1-8-6-11(9(2)5-10(8)14)19-7-13(18)16-12-3-4-15-17-12/h3-6H,7H2,1-2H3,(H2,15,16,17,18)
InChIKeyMVHKFMXYZVPFGN-UHFFFAOYSA-N
XLogP3.52
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyridin-2-ylacetamide
CID 154775237
N-(4-acetamidophenyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 26499660
2-methylsulfanyl-N-(1H-pyrazol-5-yl)acetamide
CID 61393731
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 51162015
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 43418672
2-tert-butylsulfanyl-N-(1H-pyrazol-5-yl)acetamide
CID 61393876
(2S)-2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 61153514
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 43357537
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-N-propan-2-ylacetamide
CID 27743350
N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 120506834
2-(3-bromo-4-fluorophenyl)-N-(1H-pyrazol-5-yl)acetamide
CID 47466464
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115701663

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide (CID 47388358) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide is Cc1cc(SCC(=O)Nc2ccn[nH]2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide?
The InChIKey is MVHKFMXYZVPFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-8-6-11(9(2)5-10(8)14)19-7-13(18)16-12-3-4-15-17-12/h3-6H,7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide has a molecular weight of 340.25 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide is sourced from PubChem (CID 47388358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).