3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine

C11H16BrN3O2S — CID 104576590

IUPAC3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine
SMILESCCC(CSC)Nc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C11H16BrN3O2S/c1-4-8(6-18-3)14-11-10(12)7(2)9(5-13-11)15(16)17/h5,8H,4,6H2,1-3H3,(H,13,14)
InChIKeyGQWRFLKLIGHMHH-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.61
Rot. Bonds6

About 3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine

3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine (PubChem CID 104576590) has the molecular formula C11H16BrN3O2S and a molecular weight of 334.24 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine
PubChem CID104576590
Molecular FormulaC11H16BrN3O2S
Molecular Weight334.24 g/mol
Exact Mass333.01
IUPAC Name3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine
SMILESCCC(CSC)Nc1ncc([N+](=O)[O-])c(C)c1Br
InChIInChI=1S/C11H16BrN3O2S/c1-4-8(6-18-3)14-11-10(12)7(2)9(5-13-11)15(16)17/h5,8H,4,6H2,1-3H3,(H,13,14)
InChIKeyGQWRFLKLIGHMHH-UHFFFAOYSA-N
XLogP3.61
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 113420641
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 113428647
3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine
CID 104576433
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
CID 104507854
2-N-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 104507901
3-bromo-4-methyl-N-(5-methylhexan-2-yl)-5-nitropyridin-2-amine
CID 104508000
3-bromo-N-heptan-2-yl-4-methyl-5-nitropyridin-2-amine
CID 104507868
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylbutan-1-ol
CID 104576427
6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile
CID 103472069
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 104507839

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine (CID 104576590) is 3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine is CCC(CSC)Nc1ncc([N+](=O)[O-])c(C)c1Br.
What is the InChIKey of 3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine?
The InChIKey is GQWRFLKLIGHMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2S/c1-4-8(6-18-3)14-11-10(12)7(2)9(5-13-11)15(16)17/h5,8H,4,6H2,1-3H3,(H,13,14).
What are the key properties of 3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine?
3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine has a molecular weight of 334.24 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine is sourced from PubChem (CID 104576590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).