5-[2-[(2-fluoro-4-pyridinyl)methylsulfanyl]phenyl]-N-phenyl-1,3,4-thiadiazol-2-amine

C20H15FN4S2 — CID 24993656

IUPAC5-[2-[(2-fluoro-4-pyridinyl)methylsulfanyl]phenyl]-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESFc1cc(CSc2ccccc2-c2nnc(Nc3ccccc3)s2)ccn1
InChIInChI=1S/C20H15FN4S2/c21-18-12-14(10-11-22-18)13-26-17-9-5-4-8-16(17)19-24-25-20(27-19)23-15-6-2-1-3-7-15/h1-12H,13H2,(H,23,25)
InChIKeyMEERXKGAIPDZTG-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.78
Rot. Bonds6

About 5-[2-[(2-fluoro-4-pyridinyl)methylsulfanyl]phenyl]-N-phenyl-1,3,4-thiadiazol-2-amine

5-[2-[(2-fluoro-4-pyridinyl)methylsulfanyl]phenyl]-N-phenyl-1,3,4-thiadiazol-2-amine (PubChem CID 24993656) has the molecular formula C20H15FN4S2 and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-[2-[(2-fluoro-4-pyridinyl)methylsulfanyl]phenyl]-N-phenyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-[(2-fluoro-4-pyridinyl)methylsulfanyl]phenyl]-N-phenyl-1,3,4-thiadiazol-2-amine
PubChem CID24993656
Molecular FormulaC20H15FN4S2
Molecular Weight394.50 g/mol
Exact Mass394.07
IUPAC Name5-[2-[(2-fluoro-4-pyridinyl)methylsulfanyl]phenyl]-N-phenyl-1,3,4-thiadiazol-2-amine
SMILESFc1cc(CSc2ccccc2-c2nnc(Nc3ccccc3)s2)ccn1
InChIInChI=1S/C20H15FN4S2/c21-18-12-14(10-11-22-18)13-26-17-9-5-4-8-16(17)19-24-25-20(27-19)23-15-6-2-1-3-7-15/h1-12H,13H2,(H,23,25)
InChIKeyMEERXKGAIPDZTG-UHFFFAOYSA-N
XLogP5.78
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 946930
CID 946930
CID 1090779
CID 1090779
CID 881129
CID 881129
CID 24789696
CID 24789696
CID 840345
CID 840345
CID 948551
CID 948551
CID 49852232
CID 49852232
CID 2803003
CID 2803003
CID 49852224
CID 49852224
CID 49852717
CID 49852717
CID 49852981
CID 49852981
CID 49853205
CID 49853205

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-fluoro-4-pyridinyl)methylsulfanyl]phenyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-[(2-fluoro-4-pyridinyl)methylsulfanyl]phenyl]-N-phenyl-1,3,4-thiadiazol-2-amine (CID 24993656) is 5-[2-[(2-fluoro-4-pyridinyl)methylsulfanyl]phenyl]-N-phenyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-[(2-fluoro-4-pyridinyl)methylsulfanyl]phenyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-[(2-fluoro-4-pyridinyl)methylsulfanyl]phenyl]-N-phenyl-1,3,4-thiadiazol-2-amine is Fc1cc(CSc2ccccc2-c2nnc(Nc3ccccc3)s2)ccn1.
What is the InChIKey of 5-[2-[(2-fluoro-4-pyridinyl)methylsulfanyl]phenyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
The InChIKey is MEERXKGAIPDZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4S2/c21-18-12-14(10-11-22-18)13-26-17-9-5-4-8-16(17)19-24-25-20(27-19)23-15-6-2-1-3-7-15/h1-12H,13H2,(H,23,25).
What are the key properties of 5-[2-[(2-fluoro-4-pyridinyl)methylsulfanyl]phenyl]-N-phenyl-1,3,4-thiadiazol-2-amine?
5-[2-[(2-fluoro-4-pyridinyl)methylsulfanyl]phenyl]-N-phenyl-1,3,4-thiadiazol-2-amine has a molecular weight of 394.50 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-fluoro-4-pyridinyl)methylsulfanyl]phenyl]-N-phenyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 24993656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).