4-[(5-nitrothiophen-3-yl)methylamino]butanamide

C9H13N3O3S — CID 60863590

IUPAC4-[(5-nitrothiophen-3-yl)methylamino]butanamide
SMILESNC(=O)CCCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O3S/c10-8(13)2-1-3-11-5-7-4-9(12(14)15)16-6-7/h4,6,11H,1-3,5H2,(H2,10,13)
InChIKeyKEMVWPYBOVBGTO-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.01
Rot. Bonds7

About 4-[(5-nitrothiophen-3-yl)methylamino]butanamide

4-[(5-nitrothiophen-3-yl)methylamino]butanamide (PubChem CID 60863590) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-[(5-nitrothiophen-3-yl)methylamino]butanamide.

Molecular Properties

Compound Name4-[(5-nitrothiophen-3-yl)methylamino]butanamide
PubChem CID60863590
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-[(5-nitrothiophen-3-yl)methylamino]butanamide
SMILESNC(=O)CCCNCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C9H13N3O3S/c10-8(13)2-1-3-11-5-7-4-9(12(14)15)16-6-7/h4,6,11H,1-3,5H2,(H2,10,13)
InChIKeyKEMVWPYBOVBGTO-UHFFFAOYSA-N
XLogP1.01
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.01
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

3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 60810576
2-[2-[(5-nitrothiophen-3-yl)methylamino]ethoxy]acetamide
CID 114162091
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]propane-1,3-diamine
CID 60810721
N-tert-butyl-3-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 112689884
N',N'-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]ethane-1,2-diamine
CID 60811272
4-[(4-nitrophenyl)methylamino]butanamide
CID 60865200
2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013
3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine
CID 60810717
2-cyclohexyl-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 54932019
1-(4-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 54921137
2-(2-methylpropoxy)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 115599099

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitrothiophen-3-yl)methylamino]butanamide?
The IUPAC name of 4-[(5-nitrothiophen-3-yl)methylamino]butanamide (CID 60863590) is 4-[(5-nitrothiophen-3-yl)methylamino]butanamide.
What is the SMILES notation for 4-[(5-nitrothiophen-3-yl)methylamino]butanamide?
The canonical SMILES for 4-[(5-nitrothiophen-3-yl)methylamino]butanamide is NC(=O)CCCNCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(5-nitrothiophen-3-yl)methylamino]butanamide?
The InChIKey is KEMVWPYBOVBGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c10-8(13)2-1-3-11-5-7-4-9(12(14)15)16-6-7/h4,6,11H,1-3,5H2,(H2,10,13).
What are the key properties of 4-[(5-nitrothiophen-3-yl)methylamino]butanamide?
4-[(5-nitrothiophen-3-yl)methylamino]butanamide has a molecular weight of 243.29 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitrothiophen-3-yl)methylamino]butanamide is sourced from PubChem (CID 60863590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).