3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine

C9H12N4O2S — CID 63198309

IUPAC3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine
SMILESCC(N)C(C)c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O2S/c1-5(6(2)10)7-8(13(14)15)12-3-4-16-9(12)11-7/h3-6H,10H2,1-2H3
InChIKeyJFMXJQAYFYVKEB-UHFFFAOYSA-N
MW240.29 g/mol
LogP1.75
Rot. Bonds3

About 3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine

3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine (PubChem CID 63198309) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine.

Molecular Properties

Compound Name3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine
PubChem CID63198309
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine
SMILESCC(N)C(C)c1nc2sccn2c1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O2S/c1-5(6(2)10)7-8(13(14)15)12-3-4-16-9(12)11-7/h3-6H,10H2,1-2H3
InChIKeyJFMXJQAYFYVKEB-UHFFFAOYSA-N
XLogP1.75
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine?
The IUPAC name of 3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine (CID 63198309) is 3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine.
What is the SMILES notation for 3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine?
The canonical SMILES for 3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine is CC(N)C(C)c1nc2sccn2c1[N+](=O)[O-].
What is the InChIKey of 3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine?
The InChIKey is JFMXJQAYFYVKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c1-5(6(2)10)7-8(13(14)15)12-3-4-16-9(12)11-7/h3-6H,10H2,1-2H3.
What are the key properties of 3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine?
3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine has a molecular weight of 240.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)butan-2-amine is sourced from PubChem (CID 63198309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).