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

C15H11FN2S3 — CID 2525772

IUPAC5-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESFc1ccccc1CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C15H11FN2S3/c16-13-9-5-4-6-11(13)10-20-14-17-18(15(19)21-14)12-7-2-1-3-8-12/h1-9H,10H2
InChIKeyNTSPVXKKPCTFGM-UHFFFAOYSA-N
MW334.47 g/mol
LogP5.09
Rot. Bonds4

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

5-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (PubChem CID 2525772) has the molecular formula C15H11FN2S3 and a molecular weight of 334.47 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
PubChem CID2525772
Molecular FormulaC15H11FN2S3
Molecular Weight334.47 g/mol
Exact Mass334.01
IUPAC Name5-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESFc1ccccc1CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C15H11FN2S3/c16-13-9-5-4-6-11(13)10-20-14-17-18(15(19)21-14)12-7-2-1-3-8-12/h1-9H,10H2
InChIKeyNTSPVXKKPCTFGM-UHFFFAOYSA-N
XLogP5.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.47
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluorophenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (CID 2525772) is 5-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is Fc1ccccc1CSc1nn(-c2ccccc2)c(=S)s1.
What is the InChIKey of 5-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The InChIKey is NTSPVXKKPCTFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2S3/c16-13-9-5-4-6-11(13)10-20-14-17-18(15(19)21-14)12-7-2-1-3-8-12/h1-9H,10H2.
What are the key properties of 5-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
5-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione has a molecular weight of 334.47 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2525772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).