2,5-dinitro-3H-thiophen-2-amine

C4H5N3O4S — CID 21115344

IUPAC2,5-dinitro-3H-thiophen-2-amine
SMILESNC1([N+](=O)[O-])CC=C([N+](=O)[O-])S1
InChIInChI=1S/C4H5N3O4S/c5-4(7(10)11)2-1-3(12-4)6(8)9/h1H,2,5H2
InChIKeyQGDALKKAZAZWQZ-UHFFFAOYSA-N
MW191.17 g/mol
LogP0.13
Rot. Bonds2

About 2,5-dinitro-3H-thiophen-2-amine

2,5-dinitro-3H-thiophen-2-amine (PubChem CID 21115344) has the molecular formula C4H5N3O4S and a molecular weight of 191.17 g/mol. Its IUPAC name is 2,5-dinitro-3H-thiophen-2-amine.

Molecular Properties

Compound Name2,5-dinitro-3H-thiophen-2-amine
PubChem CID21115344
Molecular FormulaC4H5N3O4S
Molecular Weight191.17 g/mol
Exact Mass191.00
IUPAC Name2,5-dinitro-3H-thiophen-2-amine
SMILESNC1([N+](=O)[O-])CC=C([N+](=O)[O-])S1
InChIInChI=1S/C4H5N3O4S/c5-4(7(10)11)2-1-3(12-4)6(8)9/h1H,2,5H2
InChIKeyQGDALKKAZAZWQZ-UHFFFAOYSA-N
XLogP0.13
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.17
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dinitro-3H-thiophen-2-amine?
The IUPAC name of 2,5-dinitro-3H-thiophen-2-amine (CID 21115344) is 2,5-dinitro-3H-thiophen-2-amine.
What is the SMILES notation for 2,5-dinitro-3H-thiophen-2-amine?
The canonical SMILES for 2,5-dinitro-3H-thiophen-2-amine is NC1([N+](=O)[O-])CC=C([N+](=O)[O-])S1.
What is the InChIKey of 2,5-dinitro-3H-thiophen-2-amine?
The InChIKey is QGDALKKAZAZWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O4S/c5-4(7(10)11)2-1-3(12-4)6(8)9/h1H,2,5H2.
What are the key properties of 2,5-dinitro-3H-thiophen-2-amine?
2,5-dinitro-3H-thiophen-2-amine has a molecular weight of 191.17 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dinitro-3H-thiophen-2-amine is sourced from PubChem (CID 21115344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).