3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine

C9H12BrN3O2S — CID 103878057

IUPAC3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine
SMILESCSCCCNc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H12BrN3O2S/c1-16-4-2-3-12-9-7(10)5-11-6-8(9)13(14)15/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyPMHOXFBEVLSONS-UHFFFAOYSA-N
MW306.19 g/mol
LogP2.92
Rot. Bonds6

About 3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine

3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine (PubChem CID 103878057) has the molecular formula C9H12BrN3O2S and a molecular weight of 306.19 g/mol. Its IUPAC name is 3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine
PubChem CID103878057
Molecular FormulaC9H12BrN3O2S
Molecular Weight306.19 g/mol
Exact Mass304.98
IUPAC Name3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine
SMILESCSCCCNc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C9H12BrN3O2S/c1-16-4-2-3-12-9-7(10)5-11-6-8(9)13(14)15/h5-6H,2-4H2,1H3,(H,11,12)
InChIKeyPMHOXFBEVLSONS-UHFFFAOYSA-N
XLogP2.92
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-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

3-bromo-5-nitro-N-octylpyridin-4-amine
CID 103519442
N-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566
3-bromo-5-nitro-N-(2-propan-2-yloxyethyl)pyridin-4-amine
CID 113428729
3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine
CID 103877894
3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine
CID 84592604
N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine
CID 103519567
2-[(3-bromo-5-nitro-4-pyridinyl)amino]-N-propylacetamide
CID 103877884
3-bromo-N-[(1-methylcyclopentyl)methyl]-5-nitropyridin-4-amine
CID 103519376
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 103877898
3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-nitropyridin-4-amine
CID 71908121
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1,1,1-trifluoropropan-2-ol
CID 103877965
3-bromo-5-nitro-N-(1,3-thiazol-5-ylmethyl)pyridin-4-amine
CID 113428793

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine?
The IUPAC name of 3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine (CID 103878057) is 3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine.
What is the SMILES notation for 3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine?
The canonical SMILES for 3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine is CSCCCNc1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine?
The InChIKey is PMHOXFBEVLSONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O2S/c1-16-4-2-3-12-9-7(10)5-11-6-8(9)13(14)15/h5-6H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine?
3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine has a molecular weight of 306.19 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine is sourced from PubChem (CID 103878057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).