5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione;5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione

C14H24N4S6 — CID 91568892

IUPAC5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione;5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCC(C)CSc1n[nH]c(=S)s1.CCC(CC)Sc1n[nH]c(=S)s1
InChIInChI=1S/2C7H12N2S3/c1-3-5(2)4-11-7-9-8-6(10)12-7;1-3-5(4-2)11-7-9-8-6(10)12-7/h2*5H,3-4H2,1-2H3,(H,8,10)
InChIKeyDENRHWUFNIQWAO-UHFFFAOYSA-N
MW440.78 g/mol
LogP6.82
Rot. Bonds8

About 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione;5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione

5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione;5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 91568892) has the molecular formula C14H24N4S6 and a molecular weight of 440.78 g/mol. Its IUPAC name is 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione;5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione;5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID91568892
Molecular FormulaC14H24N4S6
Molecular Weight440.78 g/mol
Exact Mass440.03
IUPAC Name5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione;5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCC(C)CSc1n[nH]c(=S)s1.CCC(CC)Sc1n[nH]c(=S)s1
InChIInChI=1S/2C7H12N2S3/c1-3-5(2)4-11-7-9-8-6(10)12-7;1-3-5(4-2)11-7-9-8-6(10)12-7/h2*5H,3-4H2,1-2H3,(H,8,10)
InChIKeyDENRHWUFNIQWAO-UHFFFAOYSA-N
XLogP6.82
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.78
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione;5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione;5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 91568892) is 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione;5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione;5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione;5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione is CCC(C)CSc1n[nH]c(=S)s1.CCC(CC)Sc1n[nH]c(=S)s1.
What is the InChIKey of 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione;5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is DENRHWUFNIQWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12N2S3/c1-3-5(2)4-11-7-9-8-6(10)12-7;1-3-5(4-2)11-7-9-8-6(10)12-7/h2*5H,3-4H2,1-2H3,(H,8,10).
What are the key properties of 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione;5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione;5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 440.78 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutylsulfanyl)-3H-1,3,4-thiadiazole-2-thione;5-pentan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 91568892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).