N-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine

C8H12N4O2S — CID 102771398

IUPACN-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine
SMILESCCN(c1ncc([N+](=O)[O-])s1)C1CNC1
InChIInChI=1S/C8H12N4O2S/c1-2-11(6-3-9-4-6)8-10-5-7(15-8)12(13)14/h5-6,9H,2-4H2,1H3
InChIKeyMKCADXPMXPPRRS-UHFFFAOYSA-N
MW228.28 g/mol
LogP0.85
Rot. Bonds4

About N-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine

N-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine (PubChem CID 102771398) has the molecular formula C8H12N4O2S and a molecular weight of 228.28 g/mol. Its IUPAC name is N-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine
PubChem CID102771398
Molecular FormulaC8H12N4O2S
Molecular Weight228.28 g/mol
Exact Mass228.07
IUPAC NameN-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine
SMILESCCN(c1ncc([N+](=O)[O-])s1)C1CNC1
InChIInChI=1S/C8H12N4O2S/c1-2-11(6-3-9-4-6)8-10-5-7(15-8)12(13)14/h5-6,9H,2-4H2,1H3
InChIKeyMKCADXPMXPPRRS-UHFFFAOYSA-N
XLogP0.85
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 50.85
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 N-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine?
The IUPAC name of N-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine (CID 102771398) is N-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine.
What is the SMILES notation for N-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine?
The canonical SMILES for N-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine is CCN(c1ncc([N+](=O)[O-])s1)C1CNC1.
What is the InChIKey of N-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine?
The InChIKey is MKCADXPMXPPRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S/c1-2-11(6-3-9-4-6)8-10-5-7(15-8)12(13)14/h5-6,9H,2-4H2,1H3.
What are the key properties of N-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine?
N-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine has a molecular weight of 228.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-N-ethyl-5-nitro-1,3-thiazol-2-amine is sourced from PubChem (CID 102771398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).