5-nitro-3,4-dihydro-2H-1,3-thiazol-4-ylium-2-amine

C3H4N3O2S+ — CID 123288350

IUPAC5-nitro-3,4-dihydro-2H-1,3-thiazol-4-ylium-2-amine
SMILESNC1N[C+]=C([N+](=O)[O-])S1
InChIInChI=1S/C3H4N3O2S/c4-3-5-1-2(9-3)6(7)8/h3,5H,4H2/q+1
InChIKeyAJMBIKMMRTYVIQ-UHFFFAOYSA-N
MW146.15 g/mol
LogP-0.56
Rot. Bonds1

About 5-nitro-3,4-dihydro-2H-1,3-thiazol-4-ylium-2-amine

5-nitro-3,4-dihydro-2H-1,3-thiazol-4-ylium-2-amine (PubChem CID 123288350) has the molecular formula C3H4N3O2S+ and a molecular weight of 146.15 g/mol. Its IUPAC name is 5-nitro-3,4-dihydro-2H-1,3-thiazol-4-ylium-2-amine.

Molecular Properties

Compound Name5-nitro-3,4-dihydro-2H-1,3-thiazol-4-ylium-2-amine
PubChem CID123288350
Molecular FormulaC3H4N3O2S+
Molecular Weight146.15 g/mol
Exact Mass146.00
IUPAC Name5-nitro-3,4-dihydro-2H-1,3-thiazol-4-ylium-2-amine
SMILESNC1N[C+]=C([N+](=O)[O-])S1
InChIInChI=1S/C3H4N3O2S/c4-3-5-1-2(9-3)6(7)8/h3,5H,4H2/q+1
InChIKeyAJMBIKMMRTYVIQ-UHFFFAOYSA-N
XLogP-0.56
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 5-nitro-3,4-dihydro-2H-1,3-thiazol-4-ylium-2-amine?
The IUPAC name of 5-nitro-3,4-dihydro-2H-1,3-thiazol-4-ylium-2-amine (CID 123288350) is 5-nitro-3,4-dihydro-2H-1,3-thiazol-4-ylium-2-amine.
What is the SMILES notation for 5-nitro-3,4-dihydro-2H-1,3-thiazol-4-ylium-2-amine?
The canonical SMILES for 5-nitro-3,4-dihydro-2H-1,3-thiazol-4-ylium-2-amine is NC1N[C+]=C([N+](=O)[O-])S1.
What is the InChIKey of 5-nitro-3,4-dihydro-2H-1,3-thiazol-4-ylium-2-amine?
The InChIKey is AJMBIKMMRTYVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N3O2S/c4-3-5-1-2(9-3)6(7)8/h3,5H,4H2/q+1.
What are the key properties of 5-nitro-3,4-dihydro-2H-1,3-thiazol-4-ylium-2-amine?
5-nitro-3,4-dihydro-2H-1,3-thiazol-4-ylium-2-amine has a molecular weight of 146.15 g/mol, XLogP of -0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3,4-dihydro-2H-1,3-thiazol-4-ylium-2-amine is sourced from PubChem (CID 123288350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).