5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine

C11H17N3O3S — CID 115715841

IUPAC5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine
SMILESCc1cnc(NCCC(C)S(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3S/c1-8-6-10(14(15)16)11(13-7-8)12-5-4-9(2)18(3)17/h6-7,9H,4-5H2,1-3H3,(H,12,13)
InChIKeyJNPSVMNMJARTTF-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.87
Rot. Bonds6

About 5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine

5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine (PubChem CID 115715841) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine
PubChem CID115715841
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine
SMILESCc1cnc(NCCC(C)S(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O3S/c1-8-6-10(14(15)16)11(13-7-8)12-5-4-9(2)18(3)17/h6-7,9H,4-5H2,1-3H3,(H,12,13)
InChIKeyJNPSVMNMJARTTF-UHFFFAOYSA-N
XLogP1.87
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.87
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'}

Analyze 5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-methyl-3-nitro-2-pyridinyl)amino]butan-2-ol
CID 66281150
5-[(5-methyl-3-nitro-2-pyridinyl)amino]pentan-2-ol
CID 107269289
2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 65439508
N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine
CID 66278299
5-methyl-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridin-2-amine
CID 102913909
1-N-(5-methyl-3-nitro-2-pyridinyl)propane-1,2-diamine
CID 66279622
N-[2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethyl]acetamide
CID 66281352
2-[(5-methyl-3-nitro-2-pyridinyl)amino]ethylurea
CID 79035548
5-methyl-3-nitro-N-(2-pyrrolidin-1-ylpropyl)pyridin-2-amine
CID 79035165
N-(3-methylsulfinylbutyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749635
5-methyl-N-(5-methylhexan-2-yl)-3-nitropyridin-2-amine
CID 66278295
6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine
CID 115715755

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine?
The IUPAC name of 5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine (CID 115715841) is 5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine.
What is the SMILES notation for 5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine?
The canonical SMILES for 5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine is Cc1cnc(NCCC(C)S(C)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine?
The InChIKey is JNPSVMNMJARTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-8-6-10(14(15)16)11(13-7-8)12-5-4-9(2)18(3)17/h6-7,9H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine?
5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine has a molecular weight of 271.34 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(3-methylsulfinylbutyl)-3-nitropyridin-2-amine is sourced from PubChem (CID 115715841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).