2-(4-bromo-2-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)acetamide

C14H21BrN3OS+ — CID 9204782

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)acetamide
SMILESCc1cc(Br)ccc1SCC(=O)NN1CC[NH+](C)CC1
InChIInChI=1S/C14H20BrN3OS/c1-11-9-12(15)3-4-13(11)20-10-14(19)16-18-7-5-17(2)6-8-18/h3-4,9H,5-8,10H2,1-2H3,(H,16,19)/p+1
InChIKeyQPJJOBOMBNBCPL-UHFFFAOYSA-O
MW359.31 g/mol
LogP0.71
Rot. Bonds4

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)acetamide

2-(4-bromo-2-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)acetamide (PubChem CID 9204782) has the molecular formula C14H21BrN3OS+ and a molecular weight of 359.31 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)acetamide
PubChem CID9204782
Molecular FormulaC14H21BrN3OS+
Molecular Weight359.31 g/mol
Exact Mass358.06
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)acetamide
SMILESCc1cc(Br)ccc1SCC(=O)NN1CC[NH+](C)CC1
InChIInChI=1S/C14H20BrN3OS/c1-11-9-12(15)3-4-13(11)20-10-14(19)16-18-7-5-17(2)6-8-18/h3-4,9H,5-8,10H2,1-2H3,(H,16,19)/p+1
InChIKeyQPJJOBOMBNBCPL-UHFFFAOYSA-O
XLogP0.71
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylphenyl)acetamide
CID 9342244
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618268
4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 43240165
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2119755
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(hydroxymethyl)phenyl]acetamide
CID 64793360
ethyl 4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazine-1-carboxylate
CID 55348247
ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
CID 47257649
2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 39999661
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7976217
2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide
CID 32522403
2-(4-amino-2-methylphenyl)sulfanyl-N-(4-bromo-2-methylphenyl)acetamide
CID 43303062

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)acetamide (CID 9204782) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)acetamide is Cc1cc(Br)ccc1SCC(=O)NN1CC[NH+](C)CC1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)acetamide?
The InChIKey is QPJJOBOMBNBCPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20BrN3OS/c1-11-9-12(15)3-4-13(11)20-10-14(19)16-18-7-5-17(2)6-8-18/h3-4,9H,5-8,10H2,1-2H3,(H,16,19)/p+1.
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)acetamide?
2-(4-bromo-2-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)acetamide has a molecular weight of 359.31 g/mol, XLogP of 0.71, 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-methylphenyl)sulfanyl-N-(4-methylpiperazin-4-ium-1-yl)acetamide is sourced from PubChem (CID 9204782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).