5-[2-[2-(4-fluorophenyl)anilino]ethylsulfanyl]-1,3,4-thiadiazol-2-amine

C16H15FN4S2 — CID 135347472

IUPAC5-[2-[2-(4-fluorophenyl)anilino]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCCNc2ccccc2-c2ccc(F)cc2)s1
InChIInChI=1S/C16H15FN4S2/c17-12-7-5-11(6-8-12)13-3-1-2-4-14(13)19-9-10-22-16-21-20-15(18)23-16/h1-8,19H,9-10H2,(H2,18,20)
InChIKeyLFSUKVUWWLGPFP-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.13
Rot. Bonds6

About 5-[2-[2-(4-fluorophenyl)anilino]ethylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[2-[2-(4-fluorophenyl)anilino]ethylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 135347472) has the molecular formula C16H15FN4S2 and a molecular weight of 346.46 g/mol. Its IUPAC name is 5-[2-[2-(4-fluorophenyl)anilino]ethylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-[2-(4-fluorophenyl)anilino]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID135347472
Molecular FormulaC16H15FN4S2
Molecular Weight346.46 g/mol
Exact Mass346.07
IUPAC Name5-[2-[2-(4-fluorophenyl)anilino]ethylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCCNc2ccccc2-c2ccc(F)cc2)s1
InChIInChI=1S/C16H15FN4S2/c17-12-7-5-11(6-8-12)13-3-1-2-4-14(13)19-9-10-22-16-21-20-15(18)23-16/h1-8,19H,9-10H2,(H2,18,20)
InChIKeyLFSUKVUWWLGPFP-UHFFFAOYSA-N
XLogP4.13
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-fluorophenyl)anilino]ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-[2-(4-fluorophenyl)anilino]ethylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 135347472) is 5-[2-[2-(4-fluorophenyl)anilino]ethylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-[2-(4-fluorophenyl)anilino]ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-[2-(4-fluorophenyl)anilino]ethylsulfanyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(SCCNc2ccccc2-c2ccc(F)cc2)s1.
What is the InChIKey of 5-[2-[2-(4-fluorophenyl)anilino]ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is LFSUKVUWWLGPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4S2/c17-12-7-5-11(6-8-12)13-3-1-2-4-14(13)19-9-10-22-16-21-20-15(18)23-16/h1-8,19H,9-10H2,(H2,18,20).
What are the key properties of 5-[2-[2-(4-fluorophenyl)anilino]ethylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[2-[2-(4-fluorophenyl)anilino]ethylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 346.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-fluorophenyl)anilino]ethylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 135347472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).