3-[(5-nitrothiophen-3-yl)methylamino]propanamide

C8H11N3O3S — CID 60810576

IUPAC3-[(5-nitrothiophen-3-yl)methylamino]propanamide
SMILESNC(=O)CCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C8H11N3O3S/c9-7(12)1-2-10-4-6-3-8(11(13)14)15-5-6/h3,5,10H,1-2,4H2,(H2,9,12)
InChIKeyURIZKNHBOLHISD-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.62
Rot. Bonds6

About 3-[(5-nitrothiophen-3-yl)methylamino]propanamide

3-[(5-nitrothiophen-3-yl)methylamino]propanamide (PubChem CID 60810576) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-[(5-nitrothiophen-3-yl)methylamino]propanamide.

Molecular Properties

Compound Name3-[(5-nitrothiophen-3-yl)methylamino]propanamide
PubChem CID60810576
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name3-[(5-nitrothiophen-3-yl)methylamino]propanamide
SMILESNC(=O)CCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C8H11N3O3S/c9-7(12)1-2-10-4-6-3-8(11(13)14)15-5-6/h3,5,10H,1-2,4H2,(H2,9,12)
InChIKeyURIZKNHBOLHISD-UHFFFAOYSA-N
XLogP0.62
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.62
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-[(5-nitrothiophen-3-yl)methylamino]butanamide
CID 60863590
2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide
CID 114162091
N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 112689884
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine
CID 60810721
2-cyclohexyl-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 54932019
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137
3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide
CID 112646669
2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 115599099
2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone
CID 115599090

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitrothiophen-3-yl)methylamino]propanamide?
The IUPAC name of 3-[(5-nitrothiophen-3-yl)methylamino]propanamide (CID 60810576) is 3-[(5-nitrothiophen-3-yl)methylamino]propanamide.
What is the SMILES notation for 3-[(5-nitrothiophen-3-yl)methylamino]propanamide?
The canonical SMILES for 3-[(5-nitrothiophen-3-yl)methylamino]propanamide is NC(=O)CCNCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(5-nitrothiophen-3-yl)methylamino]propanamide?
The InChIKey is URIZKNHBOLHISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c9-7(12)1-2-10-4-6-3-8(11(13)14)15-5-6/h3,5,10H,1-2,4H2,(H2,9,12).
What are the key properties of 3-[(5-nitrothiophen-3-yl)methylamino]propanamide?
3-[(5-nitrothiophen-3-yl)methylamino]propanamide has a molecular weight of 229.26 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitrothiophen-3-yl)methylamino]propanamide is sourced from PubChem (CID 60810576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).