3-morpholin-4-ylpropylcarbamodithioic acid

C8H16N2OS2 — CID 3085779

IUPAC3-morpholin-4-ylpropylcarbamodithioic acid
SMILESS=C(S)NCCCN1CCOCC1
InChIInChI=1S/C8H16N2OS2/c12-8(13)9-2-1-3-10-4-6-11-7-5-10/h1-7H2,(H2,9,12,13)
InChIKeyZEGKIMZVMGGNQI-UHFFFAOYSA-N
MW220.36 g/mol
LogP0.51
Rot. Bonds4

About 3-morpholin-4-ylpropylcarbamodithioic acid

3-morpholin-4-ylpropylcarbamodithioic acid (PubChem CID 3085779) has the molecular formula C8H16N2OS2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-morpholin-4-ylpropylcarbamodithioic acid.

Molecular Properties

Compound Name3-morpholin-4-ylpropylcarbamodithioic acid
PubChem CID3085779
Molecular FormulaC8H16N2OS2
Molecular Weight220.36 g/mol
Exact Mass220.07
IUPAC Name3-morpholin-4-ylpropylcarbamodithioic acid
SMILESS=C(S)NCCCN1CCOCC1
InChIInChI=1S/C8H16N2OS2/c12-8(13)9-2-1-3-10-4-6-11-7-5-10/h1-7H2,(H2,9,12,13)
InChIKeyZEGKIMZVMGGNQI-UHFFFAOYSA-N
XLogP0.51
TPSA24.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropylcarbamodithioic acid?
The IUPAC name of 3-morpholin-4-ylpropylcarbamodithioic acid (CID 3085779) is 3-morpholin-4-ylpropylcarbamodithioic acid.
What is the SMILES notation for 3-morpholin-4-ylpropylcarbamodithioic acid?
The canonical SMILES for 3-morpholin-4-ylpropylcarbamodithioic acid is S=C(S)NCCCN1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylpropylcarbamodithioic acid?
The InChIKey is ZEGKIMZVMGGNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS2/c12-8(13)9-2-1-3-10-4-6-11-7-5-10/h1-7H2,(H2,9,12,13).
What are the key properties of 3-morpholin-4-ylpropylcarbamodithioic acid?
3-morpholin-4-ylpropylcarbamodithioic acid has a molecular weight of 220.36 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropylcarbamodithioic acid is sourced from PubChem (CID 3085779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).