N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroethanethioamide

C6H6F3N3S2 — CID 101159965

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroethanethioamide
SMILESCCc1nnc(NC(=S)C(F)(F)F)s1
InChIInChI=1S/C6H6F3N3S2/c1-2-3-11-12-5(14-3)10-4(13)6(7,8)9/h2H2,1H3,(H,10,12,13)
InChIKeyXOHSJVQELYYMNG-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.40
Rot. Bonds2

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroethanethioamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroethanethioamide (PubChem CID 101159965) has the molecular formula C6H6F3N3S2 and a molecular weight of 241.26 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroethanethioamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroethanethioamide
PubChem CID101159965
Molecular FormulaC6H6F3N3S2
Molecular Weight241.26 g/mol
Exact Mass241.00
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroethanethioamide
SMILESCCc1nnc(NC(=S)C(F)(F)F)s1
InChIInChI=1S/C6H6F3N3S2/c1-2-3-11-12-5(14-3)10-4(13)6(7,8)9/h2H2,1H3,(H,10,12,13)
InChIKeyXOHSJVQELYYMNG-UHFFFAOYSA-N
XLogP2.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroethanethioamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroethanethioamide (CID 101159965) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroethanethioamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroethanethioamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroethanethioamide is CCc1nnc(NC(=S)C(F)(F)F)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroethanethioamide?
The InChIKey is XOHSJVQELYYMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3S2/c1-2-3-11-12-5(14-3)10-4(13)6(7,8)9/h2H2,1H3,(H,10,12,13).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroethanethioamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroethanethioamide has a molecular weight of 241.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoroethanethioamide is sourced from PubChem (CID 101159965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).