4-thiomorpholin-4-ylbutanethioamide

C8H16N2S2 — CID 28787437

IUPAC4-thiomorpholin-4-ylbutanethioamide
SMILESNC(=S)CCCN1CCSCC1
InChIInChI=1S/C8H16N2S2/c9-8(11)2-1-3-10-4-6-12-7-5-10/h1-7H2,(H2,9,11)
InChIKeyYIYJRGMPHFFFBU-UHFFFAOYSA-N
MW204.36 g/mol
LogP1.10
Rot. Bonds4

About 4-thiomorpholin-4-ylbutanethioamide

4-thiomorpholin-4-ylbutanethioamide (PubChem CID 28787437) has the molecular formula C8H16N2S2 and a molecular weight of 204.36 g/mol. Its IUPAC name is 4-thiomorpholin-4-ylbutanethioamide.

Molecular Properties

Compound Name4-thiomorpholin-4-ylbutanethioamide
PubChem CID28787437
Molecular FormulaC8H16N2S2
Molecular Weight204.36 g/mol
Exact Mass204.08
IUPAC Name4-thiomorpholin-4-ylbutanethioamide
SMILESNC(=S)CCCN1CCSCC1
InChIInChI=1S/C8H16N2S2/c9-8(11)2-1-3-10-4-6-12-7-5-10/h1-7H2,(H2,9,11)
InChIKeyYIYJRGMPHFFFBU-UHFFFAOYSA-N
XLogP1.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 51.10
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 4-thiomorpholin-4-ylbutanethioamide?
The IUPAC name of 4-thiomorpholin-4-ylbutanethioamide (CID 28787437) is 4-thiomorpholin-4-ylbutanethioamide.
What is the SMILES notation for 4-thiomorpholin-4-ylbutanethioamide?
The canonical SMILES for 4-thiomorpholin-4-ylbutanethioamide is NC(=S)CCCN1CCSCC1.
What is the InChIKey of 4-thiomorpholin-4-ylbutanethioamide?
The InChIKey is YIYJRGMPHFFFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S2/c9-8(11)2-1-3-10-4-6-12-7-5-10/h1-7H2,(H2,9,11).
What are the key properties of 4-thiomorpholin-4-ylbutanethioamide?
4-thiomorpholin-4-ylbutanethioamide has a molecular weight of 204.36 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiomorpholin-4-ylbutanethioamide is sourced from PubChem (CID 28787437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).