3-(1,1-dioxo-1,4-thiazinan-4-yl)propanethioamide

C7H14N2O2S2 — CID 43581486

IUPAC3-(1,1-dioxo-1,4-thiazinan-4-yl)propanethioamide
SMILESNC(=S)CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C7H14N2O2S2/c8-7(12)1-2-9-3-5-13(10,11)6-4-9/h1-6H2,(H2,8,12)
InChIKeyUWDFHZNKPGOHBS-UHFFFAOYSA-N
MW222.33 g/mol
LogP-0.61
Rot. Bonds3

About 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanethioamide

3-(1,1-dioxo-1,4-thiazinan-4-yl)propanethioamide (PubChem CID 43581486) has the molecular formula C7H14N2O2S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanethioamide.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazinan-4-yl)propanethioamide
PubChem CID43581486
Molecular FormulaC7H14N2O2S2
Molecular Weight222.33 g/mol
Exact Mass222.05
IUPAC Name3-(1,1-dioxo-1,4-thiazinan-4-yl)propanethioamide
SMILESNC(=S)CCN1CCS(=O)(=O)CC1
InChIInChI=1S/C7H14N2O2S2/c8-7(12)1-2-9-3-5-13(10,11)6-4-9/h1-6H2,(H2,8,12)
InChIKeyUWDFHZNKPGOHBS-UHFFFAOYSA-N
XLogP-0.61
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 5-0.61
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-(3-Aminopropyl)-1lambda6-thiomorpholine-1,1-dione hydrochloride
CID 71758161
2-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368549
[6-(Aminomethyl)-4-methyl-1,1-dioxo-1,4-thiazinan-2-yl]methanamine
CID 117810192
4-(1,1-Dioxo-1,4-thiazinan-4-yl)butanethioamide
CID 43581484
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-[2-Ethylsulfonylethyl(methyl)amino]propanethioamide
CID 43807793
3-(1,1-Dioxo-1,4-thiazinan-4-yl)butanethioamide
CID 60914521
3-[Methyl(2-methylsulfonylethyl)amino]propanethioamide
CID 60916769
5-(1,1-Dioxo-1,4-thiazinan-4-yl)pentanethioamide
CID 61522211
3-(1-Oxo-1,4-thiazinan-4-yl)propanethioamide
CID 61555749

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanethioamide?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanethioamide (CID 43581486) is 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanethioamide.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanethioamide?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanethioamide is NC(=S)CCN1CCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanethioamide?
The InChIKey is UWDFHZNKPGOHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S2/c8-7(12)1-2-9-3-5-13(10,11)6-4-9/h1-6H2,(H2,8,12).
What are the key properties of 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanethioamide?
3-(1,1-dioxo-1,4-thiazinan-4-yl)propanethioamide has a molecular weight of 222.33 g/mol, XLogP of -0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazinan-4-yl)propanethioamide is sourced from PubChem (CID 43581486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).