5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione

C9H11F3N4S4 — CID 160773534

IUPAC5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCc1n[nH]c(=S)s1.FC(F)(F)c1n[nH]c(=S)s1
InChIInChI=1S/C6H10N2S2.C3HF3N2S2/c1-2-3-4-5-7-8-6(9)10-5;4-3(5,6)1-7-8-2(9)10-1/h2-4H2,1H3,(H,8,9);(H,8,9)
InChIKeyRZQFRWSVGAFTKE-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.76
Rot. Bonds3

About 5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione

5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 160773534) has the molecular formula C9H11F3N4S4 and a molecular weight of 360.48 g/mol. Its IUPAC name is 5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID160773534
Molecular FormulaC9H11F3N4S4
Molecular Weight360.48 g/mol
Exact Mass359.98
IUPAC Name5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCc1n[nH]c(=S)s1.FC(F)(F)c1n[nH]c(=S)s1
InChIInChI=1S/C6H10N2S2.C3HF3N2S2/c1-2-3-4-5-7-8-6(9)10-5;4-3(5,6)1-7-8-2(9)10-1/h2-4H2,1H3,(H,8,9);(H,8,9)
InChIKeyRZQFRWSVGAFTKE-UHFFFAOYSA-N
XLogP4.76
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(5-butyl-1H-pyrazol-3-yl)-3H-1,3,4-thiadiazole-2-thione
CID 23007194
5-[(3,5-dimethyl-1-pentylpyrazol-4-yl)methyl]-3H-1,3,4-thiadiazole-2-thione
CID 23007330
5-butylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 159807202
5-nonan-5-yl-3H-1,3,4-thiadiazole-2-thione
CID 86172574
5-[[4-(trifluoromethyl)phenoxy]methyl]-3H-1,3,4-thiadiazole-2-thione
CID 141471118
5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 2818227
5-(2-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione
CID 29062923
5-[(1-methyltetrazol-5-yl)sulfanylmethyl]-3H-1,3,4-thiadiazole-2-thione
CID 173411587
5-(1-hydroxy-1-phenyloctyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 126602394
(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methanesulfonic acid
CID 21328821
4-pentyl-5-(trifluoromethyl)-1H-pyrazol-3-amine
CID 70630474
5-(1,2,4-triazol-4-ylmethyl)-3H-1,3,4-thiadiazole-2-thione
CID 102224792

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione (CID 160773534) is 5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione is CCCCc1n[nH]c(=S)s1.FC(F)(F)c1n[nH]c(=S)s1.
What is the InChIKey of 5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is RZQFRWSVGAFTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2S2.C3HF3N2S2/c1-2-3-4-5-7-8-6(9)10-5;4-3(5,6)1-7-8-2(9)10-1/h2-4H2,1H3,(H,8,9);(H,8,9).
What are the key properties of 5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione?
5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 360.48 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3H-1,3,4-thiadiazole-2-thione;5-(trifluoromethyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 160773534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).