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

C9H17N4S2+ — CID 9184175

IUPAC5-(methylamino)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-thiadiazole-2-thione
SMILESCNc1nn(C[NH+]2CCCCC2)c(=S)s1
InChIInChI=1S/C9H16N4S2/c1-10-8-11-13(9(14)15-8)7-12-5-3-2-4-6-12/h2-7H2,1H3,(H,10,11)/p+1
InChIKeyAGOXCVYQNYBIHD-UHFFFAOYSA-O
MW245.40 g/mol
LogP0.74
Rot. Bonds3

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

5-(methylamino)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-thiadiazole-2-thione (PubChem CID 9184175) has the molecular formula C9H17N4S2+ and a molecular weight of 245.40 g/mol. Its IUPAC name is 5-(methylamino)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(methylamino)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-thiadiazole-2-thione
PubChem CID9184175
Molecular FormulaC9H17N4S2+
Molecular Weight245.40 g/mol
Exact Mass245.09
IUPAC Name5-(methylamino)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-thiadiazole-2-thione
SMILESCNc1nn(C[NH+]2CCCCC2)c(=S)s1
InChIInChI=1S/C9H16N4S2/c1-10-8-11-13(9(14)15-8)7-12-5-3-2-4-6-12/h2-7H2,1H3,(H,10,11)/p+1
InChIKeyAGOXCVYQNYBIHD-UHFFFAOYSA-O
XLogP0.74
TPSA34.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.40
LogP ≤ 50.74
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 5-(methylamino)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(methylamino)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-thiadiazole-2-thione (CID 9184175) is 5-(methylamino)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(methylamino)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(methylamino)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-thiadiazole-2-thione is CNc1nn(C[NH+]2CCCCC2)c(=S)s1.
What is the InChIKey of 5-(methylamino)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-thiadiazole-2-thione?
The InChIKey is AGOXCVYQNYBIHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N4S2/c1-10-8-11-13(9(14)15-8)7-12-5-3-2-4-6-12/h2-7H2,1H3,(H,10,11)/p+1.
What are the key properties of 5-(methylamino)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-thiadiazole-2-thione?
5-(methylamino)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-thiadiazole-2-thione has a molecular weight of 245.40 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-3-(piperidin-1-ium-1-ylmethyl)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 9184175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).