2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide

C12H18N4O3S — CID 133479650

IUPAC2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide
SMILESCCC1(CC)CN(c2ncc([N+](=O)[O-])cn2)CCS1=O
InChIInChI=1S/C12H18N4O3S/c1-3-12(4-2)9-15(5-6-20(12)19)11-13-7-10(8-14-11)16(17)18/h7-8H,3-6,9H2,1-2H3
InChIKeyPUEJUZATJFJKHT-UHFFFAOYSA-N
MW298.37 g/mol
LogP1.51
Rot. Bonds4

About 2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide

2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide (PubChem CID 133479650) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide
PubChem CID133479650
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide
SMILESCCC1(CC)CN(c2ncc([N+](=O)[O-])cn2)CCS1=O
InChIInChI=1S/C12H18N4O3S/c1-3-12(4-2)9-15(5-6-20(12)19)11-13-7-10(8-14-11)16(17)18/h7-8H,3-6,9H2,1-2H3
InChIKeyPUEJUZATJFJKHT-UHFFFAOYSA-N
XLogP1.51
TPSA89.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 51.51
H-Bond Donors ≤ 50
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'}

Analyze 2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide?
The IUPAC name of 2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide (CID 133479650) is 2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for 2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide?
The canonical SMILES for 2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide is CCC1(CC)CN(c2ncc([N+](=O)[O-])cn2)CCS1=O.
What is the InChIKey of 2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide?
The InChIKey is PUEJUZATJFJKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-3-12(4-2)9-15(5-6-20(12)19)11-13-7-10(8-14-11)16(17)18/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide?
2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide has a molecular weight of 298.37 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(5-nitropyrimidin-2-yl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 133479650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).