5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine

C15H11ClFN3S2 — CID 3593517

IUPAC5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESFc1cccc(Cl)c1CSc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C15H11ClFN3S2/c16-12-7-4-8-13(17)11(12)9-21-15-20-19-14(22-15)18-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,19)
InChIKeyDFZQWKUYCKIUBY-UHFFFAOYSA-N
MW351.86 g/mol
LogP5.37
Rot. Bonds5

About 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine

5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine (PubChem CID 3593517) has the molecular formula C15H11ClFN3S2 and a molecular weight of 351.86 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
PubChem CID3593517
Molecular FormulaC15H11ClFN3S2
Molecular Weight351.86 g/mol
Exact Mass351.01
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESFc1cccc(Cl)c1CSc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C15H11ClFN3S2/c16-12-7-4-8-13(17)11(12)9-21-15-20-19-14(22-15)18-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,19)
InChIKeyDFZQWKUYCKIUBY-UHFFFAOYSA-N
XLogP5.37
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.86
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine (CID 3593517) is 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine is Fc1cccc(Cl)c1CSc1nnc(Nc2ccccc2)s1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The InChIKey is DFZQWKUYCKIUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3S2/c16-12-7-4-8-13(17)11(12)9-21-15-20-19-14(22-15)18-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,19).
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine has a molecular weight of 351.86 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-phenyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 3593517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).