5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione

C6H10N2S3 — CID 2818225

IUPAC5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C6H10N2S3/c1-2-3-4-10-6-8-7-5(9)11-6/h2-4H2,1H3,(H,7,9)
InChIKeyPNYIQXPKCZLYSN-UHFFFAOYSA-N
MW206.36 g/mol
LogP3.09
Rot. Bonds4

About 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione

5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2818225) has the molecular formula C6H10N2S3 and a molecular weight of 206.36 g/mol. Its IUPAC name is 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID2818225
Molecular FormulaC6H10N2S3
Molecular Weight206.36 g/mol
Exact Mass206.00
IUPAC Name5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C6H10N2S3/c1-2-3-4-10-6-8-7-5(9)11-6/h2-4H2,1H3,(H,7,9)
InChIKeyPNYIQXPKCZLYSN-UHFFFAOYSA-N
XLogP3.09
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 2818225) is 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione is CCCCSc1n[nH]c(=S)s1.
What is the InChIKey of 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is PNYIQXPKCZLYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2S3/c1-2-3-4-10-6-8-7-5(9)11-6/h2-4H2,1H3,(H,7,9).
What are the key properties of 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 206.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2818225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).