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

C5H9N3O2S3 — CID 60918008

IUPAC5-(2-methylsulfonylethylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESCS(=O)(=O)CCNc1n[nH]c(=S)s1
InChIInChI=1S/C5H9N3O2S3/c1-13(9,10)3-2-6-4-7-8-5(11)12-4/h2-3H2,1H3,(H,6,7)(H,8,11)
InChIKeyIZQAGDOGKHOHPK-UHFFFAOYSA-N
MW239.35 g/mol
LogP0.66
Rot. Bonds4

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

5-(2-methylsulfonylethylamino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 60918008) has the molecular formula C5H9N3O2S3 and a molecular weight of 239.35 g/mol. Its IUPAC name is 5-(2-methylsulfonylethylamino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2-methylsulfonylethylamino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID60918008
Molecular FormulaC5H9N3O2S3
Molecular Weight239.35 g/mol
Exact Mass238.99
IUPAC Name5-(2-methylsulfonylethylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESCS(=O)(=O)CCNc1n[nH]c(=S)s1
InChIInChI=1S/C5H9N3O2S3/c1-13(9,10)3-2-6-4-7-8-5(11)12-4/h2-3H2,1H3,(H,6,7)(H,8,11)
InChIKeyIZQAGDOGKHOHPK-UHFFFAOYSA-N
XLogP0.66
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.35
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylsulfonylethylamino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2-methylsulfonylethylamino)-3H-1,3,4-thiadiazole-2-thione (CID 60918008) is 5-(2-methylsulfonylethylamino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2-methylsulfonylethylamino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2-methylsulfonylethylamino)-3H-1,3,4-thiadiazole-2-thione is CS(=O)(=O)CCNc1n[nH]c(=S)s1.
What is the InChIKey of 5-(2-methylsulfonylethylamino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is IZQAGDOGKHOHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O2S3/c1-13(9,10)3-2-6-4-7-8-5(11)12-4/h2-3H2,1H3,(H,6,7)(H,8,11).
What are the key properties of 5-(2-methylsulfonylethylamino)-3H-1,3,4-thiadiazole-2-thione?
5-(2-methylsulfonylethylamino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 239.35 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfonylethylamino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 60918008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).