5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione

C6H11N3OS — CID 116996000

IUPAC5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCC(N)CCc1n[nH]c(=S)o1
InChIInChI=1S/C6H11N3OS/c1-4(7)2-3-5-8-9-6(11)10-5/h4H,2-3,7H2,1H3,(H,9,11)
InChIKeyRNWVGQSOBDPUJJ-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.01
Rot. Bonds3

About 5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione

5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 116996000) has the molecular formula C6H11N3OS and a molecular weight of 173.24 g/mol. Its IUPAC name is 5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID116996000
Molecular FormulaC6H11N3OS
Molecular Weight173.24 g/mol
Exact Mass173.06
IUPAC Name5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione
SMILESCC(N)CCc1n[nH]c(=S)o1
InChIInChI=1S/C6H11N3OS/c1-4(7)2-3-5-8-9-6(11)10-5/h4H,2-3,7H2,1H3,(H,9,11)
InChIKeyRNWVGQSOBDPUJJ-UHFFFAOYSA-N
XLogP1.01
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione (CID 116996000) is 5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione is CC(N)CCc1n[nH]c(=S)o1.
What is the InChIKey of 5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is RNWVGQSOBDPUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3OS/c1-4(7)2-3-5-8-9-6(11)10-5/h4H,2-3,7H2,1H3,(H,9,11).
What are the key properties of 5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione?
5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 173.24 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminobutyl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 116996000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).