5-[2-(trifluoromethylsulfanyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione

C5H6F3N3S3 — CID 106431271

IUPAC5-[2-(trifluoromethylsulfanyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)SCCNc1n[nH]c(=S)s1
InChIInChI=1S/C5H6F3N3S3/c6-5(7,8)13-2-1-9-3-10-11-4(12)14-3/h1-2H2,(H,9,10)(H,11,12)
InChIKeyZVTXXJPAGJUYMP-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.87
Rot. Bonds4

About 5-[2-(trifluoromethylsulfanyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione

5-[2-(trifluoromethylsulfanyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 106431271) has the molecular formula C5H6F3N3S3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-[2-(trifluoromethylsulfanyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(trifluoromethylsulfanyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID106431271
Molecular FormulaC5H6F3N3S3
Molecular Weight261.32 g/mol
Exact Mass260.97
IUPAC Name5-[2-(trifluoromethylsulfanyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)SCCNc1n[nH]c(=S)s1
InChIInChI=1S/C5H6F3N3S3/c6-5(7,8)13-2-1-9-3-10-11-4(12)14-3/h1-2H2,(H,9,10)(H,11,12)
InChIKeyZVTXXJPAGJUYMP-UHFFFAOYSA-N
XLogP2.87
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(trifluoromethylsulfanyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-(trifluoromethylsulfanyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione (CID 106431271) is 5-[2-(trifluoromethylsulfanyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-(trifluoromethylsulfanyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-(trifluoromethylsulfanyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione is FC(F)(F)SCCNc1n[nH]c(=S)s1.
What is the InChIKey of 5-[2-(trifluoromethylsulfanyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is ZVTXXJPAGJUYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3S3/c6-5(7,8)13-2-1-9-3-10-11-4(12)14-3/h1-2H2,(H,9,10)(H,11,12).
What are the key properties of 5-[2-(trifluoromethylsulfanyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
5-[2-(trifluoromethylsulfanyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 261.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethylsulfanyl)ethylamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 106431271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).