3-thiomorpholin-4-ylpropanethioamide

C7H14N2S2 — CID 28787445

IUPAC3-thiomorpholin-4-ylpropanethioamide
SMILESNC(=S)CCN1CCSCC1
InChIInChI=1S/C7H14N2S2/c8-7(10)1-2-9-3-5-11-6-4-9/h1-6H2,(H2,8,10)
InChIKeyXDUDEFZDWFZULV-UHFFFAOYSA-N
MW190.34 g/mol
LogP0.71
Rot. Bonds3

About 3-thiomorpholin-4-ylpropanethioamide

3-thiomorpholin-4-ylpropanethioamide (PubChem CID 28787445) has the molecular formula C7H14N2S2 and a molecular weight of 190.34 g/mol. Its IUPAC name is 3-thiomorpholin-4-ylpropanethioamide.

Molecular Properties

Compound Name3-thiomorpholin-4-ylpropanethioamide
PubChem CID28787445
Molecular FormulaC7H14N2S2
Molecular Weight190.34 g/mol
Exact Mass190.06
IUPAC Name3-thiomorpholin-4-ylpropanethioamide
SMILESNC(=S)CCN1CCSCC1
InChIInChI=1S/C7H14N2S2/c8-7(10)1-2-9-3-5-11-6-4-9/h1-6H2,(H2,8,10)
InChIKeyXDUDEFZDWFZULV-UHFFFAOYSA-N
XLogP0.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.34
LogP ≤ 50.71
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-thiomorpholin-4-ylpropanethioamide?
The IUPAC name of 3-thiomorpholin-4-ylpropanethioamide (CID 28787445) is 3-thiomorpholin-4-ylpropanethioamide.
What is the SMILES notation for 3-thiomorpholin-4-ylpropanethioamide?
The canonical SMILES for 3-thiomorpholin-4-ylpropanethioamide is NC(=S)CCN1CCSCC1.
What is the InChIKey of 3-thiomorpholin-4-ylpropanethioamide?
The InChIKey is XDUDEFZDWFZULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S2/c8-7(10)1-2-9-3-5-11-6-4-9/h1-6H2,(H2,8,10).
What are the key properties of 3-thiomorpholin-4-ylpropanethioamide?
3-thiomorpholin-4-ylpropanethioamide has a molecular weight of 190.34 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiomorpholin-4-ylpropanethioamide is sourced from PubChem (CID 28787445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).