5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

C10H7F3N2S3 — CID 2777478

IUPAC5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)c1cccc(CSc2n[nH]c(=S)s2)c1
InChIInChI=1S/C10H7F3N2S3/c11-10(12,13)7-3-1-2-6(4-7)5-17-9-15-14-8(16)18-9/h1-4H,5H2,(H,14,16)
InChIKeyGYRMUGAZBJIPHZ-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.51
Rot. Bonds3

About 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2777478) has the molecular formula C10H7F3N2S3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID2777478
Molecular FormulaC10H7F3N2S3
Molecular Weight308.38 g/mol
Exact Mass307.97
IUPAC Name5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)c1cccc(CSc2n[nH]c(=S)s2)c1
InChIInChI=1S/C10H7F3N2S3/c11-10(12,13)7-3-1-2-6(4-7)5-17-9-15-14-8(16)18-9/h1-4H,5H2,(H,14,16)
InChIKeyGYRMUGAZBJIPHZ-UHFFFAOYSA-N
XLogP4.51
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 1490765
N-phenyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 5244754
4-chloro-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44957610
3-methyl-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 134097269
5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 16620106
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thiophene-2-carboxylic acid
CID 79139166
N-(2-thiophen-2-ylethyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 16576651
7-chloro-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2H-1,2,4-benzothiadiazine
CID 57256747
3-ethyl-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19716780
2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazole
CID 2746764
2-oxo-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 44957901
5-[4-(3-ethenylphenyl)butylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 139671633

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 2777478) is 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is FC(F)(F)c1cccc(CSc2n[nH]c(=S)s2)c1.
What is the InChIKey of 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is GYRMUGAZBJIPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2S3/c11-10(12,13)7-3-1-2-6(4-7)5-17-9-15-14-8(16)18-9/h1-4H,5H2,(H,14,16).
What are the key properties of 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 308.38 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2777478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).