3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C17H25FN2O3S — CID 118554519

IUPAC3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCCCCOCC1(c2ccccc2F)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C17H25FN2O3S/c1-4-5-10-23-11-17(13-8-6-7-9-14(13)18)12-24(21,22)16(2,3)15(19)20-17/h6-9H,4-5,10-12H2,1-3H3,(H2,19,20)
InChIKeyIATTXKNWEUAPRQ-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.40
Rot. Bonds6

About 3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 118554519) has the molecular formula C17H25FN2O3S and a molecular weight of 356.46 g/mol. Its IUPAC name is 3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID118554519
Molecular FormulaC17H25FN2O3S
Molecular Weight356.46 g/mol
Exact Mass356.16
IUPAC Name3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCCCCOCC1(c2ccccc2F)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C17H25FN2O3S/c1-4-5-10-23-11-17(13-8-6-7-9-14(13)18)12-24(21,22)16(2,3)15(19)20-17/h6-9H,4-5,10-12H2,1-3H3,(H2,19,20)
InChIKeyIATTXKNWEUAPRQ-UHFFFAOYSA-N
XLogP2.40
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of 3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 118554519) is 3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for 3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for 3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CCCCOCC1(c2ccccc2F)CS(=O)(=O)C(C)(C)C(N)=N1.
What is the InChIKey of 3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is IATTXKNWEUAPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3S/c1-4-5-10-23-11-17(13-8-6-7-9-14(13)18)12-24(21,22)16(2,3)15(19)20-17/h6-9H,4-5,10-12H2,1-3H3,(H2,19,20).
What are the key properties of 3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 356.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 118554519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).