3-(piperidin-1-ium-1-ylmethyl)-5-(propylamino)-1,3,4-thiadiazole-2-thione

C11H21N4S2+ — CID 9184133

IUPAC3-(piperidin-1-ium-1-ylmethyl)-5-(propylamino)-1,3,4-thiadiazole-2-thione
SMILESCCCNc1nn(C[NH+]2CCCCC2)c(=S)s1
InChIInChI=1S/C11H20N4S2/c1-2-6-12-10-13-15(11(16)17-10)9-14-7-4-3-5-8-14/h2-9H2,1H3,(H,12,13)/p+1
InChIKeyVPMWWWFIMZJXIT-UHFFFAOYSA-O
MW273.45 g/mol
LogP1.52
Rot. Bonds5

About 3-(piperidin-1-ium-1-ylmethyl)-5-(propylamino)-1,3,4-thiadiazole-2-thione

3-(piperidin-1-ium-1-ylmethyl)-5-(propylamino)-1,3,4-thiadiazole-2-thione (PubChem CID 9184133) has the molecular formula C11H21N4S2+ and a molecular weight of 273.45 g/mol. Its IUPAC name is 3-(piperidin-1-ium-1-ylmethyl)-5-(propylamino)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-(piperidin-1-ium-1-ylmethyl)-5-(propylamino)-1,3,4-thiadiazole-2-thione
PubChem CID9184133
Molecular FormulaC11H21N4S2+
Molecular Weight273.45 g/mol
Exact Mass273.12
IUPAC Name3-(piperidin-1-ium-1-ylmethyl)-5-(propylamino)-1,3,4-thiadiazole-2-thione
SMILESCCCNc1nn(C[NH+]2CCCCC2)c(=S)s1
InChIInChI=1S/C11H20N4S2/c1-2-6-12-10-13-15(11(16)17-10)9-14-7-4-3-5-8-14/h2-9H2,1H3,(H,12,13)/p+1
InChIKeyVPMWWWFIMZJXIT-UHFFFAOYSA-O
XLogP1.52
TPSA34.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(piperidin-1-ium-1-ylmethyl)-5-(propylamino)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-(piperidin-1-ium-1-ylmethyl)-5-(propylamino)-1,3,4-thiadiazole-2-thione (CID 9184133) is 3-(piperidin-1-ium-1-ylmethyl)-5-(propylamino)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-(piperidin-1-ium-1-ylmethyl)-5-(propylamino)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-(piperidin-1-ium-1-ylmethyl)-5-(propylamino)-1,3,4-thiadiazole-2-thione is CCCNc1nn(C[NH+]2CCCCC2)c(=S)s1.
What is the InChIKey of 3-(piperidin-1-ium-1-ylmethyl)-5-(propylamino)-1,3,4-thiadiazole-2-thione?
The InChIKey is VPMWWWFIMZJXIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N4S2/c1-2-6-12-10-13-15(11(16)17-10)9-14-7-4-3-5-8-14/h2-9H2,1H3,(H,12,13)/p+1.
What are the key properties of 3-(piperidin-1-ium-1-ylmethyl)-5-(propylamino)-1,3,4-thiadiazole-2-thione?
3-(piperidin-1-ium-1-ylmethyl)-5-(propylamino)-1,3,4-thiadiazole-2-thione has a molecular weight of 273.45 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ium-1-ylmethyl)-5-(propylamino)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9184133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).