5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione

C13H19N3OS2 — CID 82434754

IUPAC5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCC(CC)c1nc(C(C)C)c(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C13H19N3OS2/c1-5-8(6-2)12-14-9(7(3)4)10(19-12)11-15-16-13(18)17-11/h7-8H,5-6H2,1-4H3,(H,16,18)
InChIKeyLILLCEWLKQVAPK-UHFFFAOYSA-N
MW297.45 g/mol
LogP4.88
Rot. Bonds5

About 5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione

5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82434754) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID82434754
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Name5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESCCC(CC)c1nc(C(C)C)c(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C13H19N3OS2/c1-5-8(6-2)12-14-9(7(3)4)10(19-12)11-15-16-13(18)17-11/h7-8H,5-6H2,1-4H3,(H,16,18)
InChIKeyLILLCEWLKQVAPK-UHFFFAOYSA-N
XLogP4.88
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(methoxymethyl)-4-propan-2-yl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82435161
5-(4-propan-2-yl-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
CID 82435615
1-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)ethanamine
CID 82434753
5-(2-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
CID 82514655
5-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
CID 82432361
5-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82427369
5-[2-[2-(dimethylamino)ethyl]-4-ethyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82430663
2-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)propan-2-ol
CID 82434742
5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82428596
5-[4-ethyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82429377
5-[2-(ethylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82432111
5-butan-2-yl-3H-1,3,4-oxadiazole-2-thione
CID 43148589

Frequently Asked Questions

What is the IUPAC name of 5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione (CID 82434754) is 5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione is CCC(CC)c1nc(C(C)C)c(-c2n[nH]c(=S)o2)s1.
What is the InChIKey of 5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is LILLCEWLKQVAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS2/c1-5-8(6-2)12-14-9(7(3)4)10(19-12)11-15-16-13(18)17-11/h7-8H,5-6H2,1-4H3,(H,16,18).
What are the key properties of 5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 297.45 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pentan-3-yl-4-propan-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82434754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).