2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide

C12H16N2O3S2 — CID 43369819

IUPAC2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide
SMILESNC(=S)COc1cccc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C12H16N2O3S2/c13-12(18)9-17-11-3-1-2-10(8-11)14-4-6-19(15,16)7-5-14/h1-3,8H,4-7,9H2,(H2,13,18)
InChIKeyBOGPYHQBNKFKDB-UHFFFAOYSA-N
MW300.40 g/mol
LogP0.59
Rot. Bonds4

About 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide

2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide (PubChem CID 43369819) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide.

Molecular Properties

Compound Name2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide
PubChem CID43369819
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide
SMILESNC(=S)COc1cccc(N2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C12H16N2O3S2/c13-12(18)9-17-11-3-1-2-10(8-11)14-4-6-19(15,16)7-5-14/h1-3,8H,4-7,9H2,(H2,13,18)
InChIKeyBOGPYHQBNKFKDB-UHFFFAOYSA-N
XLogP0.59
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-oxopiperidin-1-yl)phenoxy]ethanethioamide
CID 43369803
2-[3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)phenoxy]ethanethioamide
CID 60792991
1-[3-(2-methylprop-2-enoxy)phenyl]pyrrolidine
CID 168512674
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
CID 43581101
2-[6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127031407
1-(3-aminophenoxy)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
CID 43581117
2-naphthalen-2-yloxyethanethioamide
CID 7454258
N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methylpiperidine-1-carboxamide
CID 79158405
(2S)-2-amino-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3-methylbutanamide
CID 119863677
3-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(5-methylhexan-2-yl)aniline
CID 86795940
1-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-ethylethanamine
CID 65295071
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide
CID 107468961

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide?
The IUPAC name of 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide (CID 43369819) is 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide.
What is the SMILES notation for 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide?
The canonical SMILES for 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide is NC(=S)COc1cccc(N2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide?
The InChIKey is BOGPYHQBNKFKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c13-12(18)9-17-11-3-1-2-10(8-11)14-4-6-19(15,16)7-5-14/h1-3,8H,4-7,9H2,(H2,13,18).
What are the key properties of 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide?
2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide has a molecular weight of 300.40 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenoxy]ethanethioamide is sourced from PubChem (CID 43369819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).