N-[(5-bromo-2-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide

C12H17BrN2O2S — CID 162396810

IUPACN-[(5-bromo-2-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N=[S@@](C)(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C12H17BrN2O2S/c1-12(2,3)11(16)15-18(4,17)8-10-6-5-9(13)7-14-10/h5-7H,8H2,1-4H3/t18-/m0/s1
InChIKeyHVGXPNAYPLBHAH-SFHVURJKSA-N
MW333.25 g/mol
LogP3.01
Rot. Bonds2

About N-[(5-bromo-2-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide

N-[(5-bromo-2-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide (PubChem CID 162396810) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide
PubChem CID162396810
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC NameN-[(5-bromo-2-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N=[S@@](C)(=O)Cc1ccc(Br)cn1
InChIInChI=1S/C12H17BrN2O2S/c1-12(2,3)11(16)15-18(4,17)8-10-6-5-9(13)7-14-10/h5-7H,8H2,1-4H3/t18-/m0/s1
InChIKeyHVGXPNAYPLBHAH-SFHVURJKSA-N
XLogP3.01
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide?
The IUPAC name of N-[(5-bromo-2-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide (CID 162396810) is N-[(5-bromo-2-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N=[S@@](C)(=O)Cc1ccc(Br)cn1.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide?
The InChIKey is HVGXPNAYPLBHAH-SFHVURJKSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-12(2,3)11(16)15-18(4,17)8-10-6-5-9(13)7-14-10/h5-7H,8H2,1-4H3/t18-/m0/s1.
What are the key properties of N-[(5-bromo-2-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide?
N-[(5-bromo-2-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide has a molecular weight of 333.25 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)methyl-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide is sourced from PubChem (CID 162396810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).