5-(2,4-dimethylpentan-2-ylsulfanyl)-3H-1,3,4-thiadiazole-2-thione

C9H16N2S3 — CID 154973826

IUPAC5-(2,4-dimethylpentan-2-ylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)CC(C)(C)Sc1n[nH]c(=S)s1
InChIInChI=1S/C9H16N2S3/c1-6(2)5-9(3,4)14-8-11-10-7(12)13-8/h6H,5H2,1-4H3,(H,10,12)
InChIKeyWTVWDGLGQIATGT-UHFFFAOYSA-N
MW248.44 g/mol
LogP4.12
Rot. Bonds4

About 5-(2,4-dimethylpentan-2-ylsulfanyl)-3H-1,3,4-thiadiazole-2-thione

5-(2,4-dimethylpentan-2-ylsulfanyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 154973826) has the molecular formula C9H16N2S3 and a molecular weight of 248.44 g/mol. Its IUPAC name is 5-(2,4-dimethylpentan-2-ylsulfanyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2,4-dimethylpentan-2-ylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID154973826
Molecular FormulaC9H16N2S3
Molecular Weight248.44 g/mol
Exact Mass248.05
IUPAC Name5-(2,4-dimethylpentan-2-ylsulfanyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)CC(C)(C)Sc1n[nH]c(=S)s1
InChIInChI=1S/C9H16N2S3/c1-6(2)5-9(3,4)14-8-11-10-7(12)13-8/h6H,5H2,1-4H3,(H,10,12)
InChIKeyWTVWDGLGQIATGT-UHFFFAOYSA-N
XLogP4.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
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-(2,4-dimethylpentan-2-ylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2,4-dimethylpentan-2-ylsulfanyl)-3H-1,3,4-thiadiazole-2-thione (CID 154973826) is 5-(2,4-dimethylpentan-2-ylsulfanyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2,4-dimethylpentan-2-ylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2,4-dimethylpentan-2-ylsulfanyl)-3H-1,3,4-thiadiazole-2-thione is CC(C)CC(C)(C)Sc1n[nH]c(=S)s1.
What is the InChIKey of 5-(2,4-dimethylpentan-2-ylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is WTVWDGLGQIATGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S3/c1-6(2)5-9(3,4)14-8-11-10-7(12)13-8/h6H,5H2,1-4H3,(H,10,12).
What are the key properties of 5-(2,4-dimethylpentan-2-ylsulfanyl)-3H-1,3,4-thiadiazole-2-thione?
5-(2,4-dimethylpentan-2-ylsulfanyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 248.44 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylpentan-2-ylsulfanyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 154973826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).