3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine

C12H12BrN3O2S — CID 79534973

IUPAC3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
SMILESCC(Cc1ccsc1)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H12BrN3O2S/c1-8(4-9-2-3-19-7-9)15-12-11(13)5-10(6-14-12)16(17)18/h2-3,5-8H,4H2,1H3,(H,14,15)
InChIKeyDPEWWXHSVOECIO-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.86
Rot. Bonds5

About 3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine

3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine (PubChem CID 79534973) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
PubChem CID79534973
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
SMILESCC(Cc1ccsc1)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H12BrN3O2S/c1-8(4-9-2-3-19-7-9)15-12-11(13)5-10(6-14-12)16(17)18/h2-3,5-8H,4H2,1H3,(H,14,15)
InChIKeyDPEWWXHSVOECIO-UHFFFAOYSA-N
XLogP3.86
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.86
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

3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
N-[(2-bromo-4-nitrophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61474161
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine
CID 79534255
3-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine
CID 79534701
5-bromo-3-chloro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
CID 103582447
2-(difluoromethyl)-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 63736320
3-fluoro-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 61474560
3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine
CID 79534792
ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate
CID 133363362
4-nitro-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-5-amine
CID 61474630

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine?
The IUPAC name of 3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine (CID 79534973) is 3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine?
The canonical SMILES for 3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine is CC(Cc1ccsc1)Nc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine?
The InChIKey is DPEWWXHSVOECIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-8(4-9-2-3-19-7-9)15-12-11(13)5-10(6-14-12)16(17)18/h2-3,5-8H,4H2,1H3,(H,14,15).
What are the key properties of 3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine?
3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine has a molecular weight of 342.22 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine is sourced from PubChem (CID 79534973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).