4-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide

C8H16N2O2S2 — CID 43581484

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide
SMILESNC(=S)CCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C8H16N2O2S2/c9-8(13)2-1-3-10-4-6-14(11,12)7-5-10/h1-7H2,(H2,9,13)
InChIKeyCAEXAUPSISDQEF-UHFFFAOYSA-N
MW236.36 g/mol
LogP-0.22
Rot. Bonds4

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide

4-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide (PubChem CID 43581484) has the molecular formula C8H16N2O2S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide
PubChem CID43581484
Molecular FormulaC8H16N2O2S2
Molecular Weight236.36 g/mol
Exact Mass236.07
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide
SMILESNC(=S)CCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C8H16N2O2S2/c9-8(13)2-1-3-10-4-6-14(11,12)7-5-10/h1-7H2,(H2,9,13)
InChIKeyCAEXAUPSISDQEF-UHFFFAOYSA-N
XLogP-0.22
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Aminopropyl)-1lambda~6~,4-thiazinane-1,1-dione
CID 24728054
4-(1,1-Dioxo-1,4-thiazinan-4-yl)butan-1-amine
CID 43581193
4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methylbutan-1-amine
CID 60840838
2-[2-(1,1-Dioxo-1,4-thiazinan-4-yl)ethylsulfonyl]ethanamine
CID 155393567
3-(1,1-Dioxo-1,4-thiazinan-4-yl)propanethioamide
CID 43581486
2-(1,1-Dioxo-1,4-thiazinan-4-yl)ethanethioamide
CID 43581489
3-(1,1-Dioxo-1,4-thiazinan-4-yl)-2-methylpropanethioamide
CID 43581490
3-(1,1-Dioxo-1,4-thiazinan-4-yl)pentanethioamide
CID 43581492
6-(1,1-Dioxo-1,4-thiazinan-4-yl)hexan-1-amine
CID 43581607
4-[4-(2-Ethylsulfonylethyl)piperazin-1-yl]butan-1-amine
CID 43807511
3-[2-Ethylsulfonylethyl(methyl)amino]propanethioamide
CID 43807793
3-(1,1-Dioxo-1,4-thiazinan-4-yl)butanethioamide
CID 60914521

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide (CID 43581484) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide is NC(=S)CCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide?
The InChIKey is CAEXAUPSISDQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S2/c9-8(13)2-1-3-10-4-6-14(11,12)7-5-10/h1-7H2,(H2,9,13).
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide?
4-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide has a molecular weight of 236.36 g/mol, XLogP of -0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazinan-4-yl)butanethioamide is sourced from PubChem (CID 43581484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).