3-(1,1-dioxothiazinan-2-yl)propanethioamide

C7H14N2O2S2 — CID 116814614

IUPAC3-(1,1-dioxothiazinan-2-yl)propanethioamide
SMILESNC(=S)CCN1CCCCS1(=O)=O
InChIInChI=1S/C7H14N2O2S2/c8-7(12)3-5-9-4-1-2-6-13(9,10)11/h1-6H2,(H2,8,12)
InChIKeyFRJNFXPSKHOMOW-UHFFFAOYSA-N
MW222.33 g/mol
LogP0.09
Rot. Bonds3

About 3-(1,1-dioxothiazinan-2-yl)propanethioamide

3-(1,1-dioxothiazinan-2-yl)propanethioamide (PubChem CID 116814614) has the molecular formula C7H14N2O2S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)propanethioamide.

Molecular Properties

Compound Name3-(1,1-dioxothiazinan-2-yl)propanethioamide
PubChem CID116814614
Molecular FormulaC7H14N2O2S2
Molecular Weight222.33 g/mol
Exact Mass222.05
IUPAC Name3-(1,1-dioxothiazinan-2-yl)propanethioamide
SMILESNC(=S)CCN1CCCCS1(=O)=O
InChIInChI=1S/C7H14N2O2S2/c8-7(12)3-5-9-4-1-2-6-13(9,10)11/h1-6H2,(H2,8,12)
InChIKeyFRJNFXPSKHOMOW-UHFFFAOYSA-N
XLogP0.09
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiazinan-2-yl)propanethioamide?
The IUPAC name of 3-(1,1-dioxothiazinan-2-yl)propanethioamide (CID 116814614) is 3-(1,1-dioxothiazinan-2-yl)propanethioamide.
What is the SMILES notation for 3-(1,1-dioxothiazinan-2-yl)propanethioamide?
The canonical SMILES for 3-(1,1-dioxothiazinan-2-yl)propanethioamide is NC(=S)CCN1CCCCS1(=O)=O.
What is the InChIKey of 3-(1,1-dioxothiazinan-2-yl)propanethioamide?
The InChIKey is FRJNFXPSKHOMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S2/c8-7(12)3-5-9-4-1-2-6-13(9,10)11/h1-6H2,(H2,8,12).
What are the key properties of 3-(1,1-dioxothiazinan-2-yl)propanethioamide?
3-(1,1-dioxothiazinan-2-yl)propanethioamide has a molecular weight of 222.33 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiazinan-2-yl)propanethioamide is sourced from PubChem (CID 116814614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).