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

C17H17FN4S — CID 135347323

IUPAC5-[3-[2-(4-fluorophenyl)anilino]propyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CCCNc2ccccc2-c2ccc(F)cc2)s1
InChIInChI=1S/C17H17FN4S/c18-13-9-7-12(8-10-13)14-4-1-2-5-15(14)20-11-3-6-16-21-22-17(19)23-16/h1-2,4-5,7-10,20H,3,6,11H2,(H2,19,22)
InChIKeyYXQONSQCLASMMI-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.97
Rot. Bonds6

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

5-[3-[2-(4-fluorophenyl)anilino]propyl]-1,3,4-thiadiazol-2-amine (PubChem CID 135347323) has the molecular formula C17H17FN4S and a molecular weight of 328.42 g/mol. Its IUPAC name is 5-[3-[2-(4-fluorophenyl)anilino]propyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[3-[2-(4-fluorophenyl)anilino]propyl]-1,3,4-thiadiazol-2-amine
PubChem CID135347323
Molecular FormulaC17H17FN4S
Molecular Weight328.42 g/mol
Exact Mass328.12
IUPAC Name5-[3-[2-(4-fluorophenyl)anilino]propyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CCCNc2ccccc2-c2ccc(F)cc2)s1
InChIInChI=1S/C17H17FN4S/c18-13-9-7-12(8-10-13)14-4-1-2-5-15(14)20-11-3-6-16-21-22-17(19)23-16/h1-2,4-5,7-10,20H,3,6,11H2,(H2,19,22)
InChIKeyYXQONSQCLASMMI-UHFFFAOYSA-N
XLogP3.97
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 14951359
CID 14951359
CID 2896092
CID 2896092
CID 135347382
CID 135347382
CID 135347424
CID 135347424
CID 135347472
CID 135347472
CID 11380926
CID 11380926
CID 155927527
CID 155927527
CID 10457673
CID 10457673
CID 15340811
CID 15340811
CID 18614503
CID 18614503
CID 18614677
CID 18614677
CID 18614678
CID 18614678

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(4-fluorophenyl)anilino]propyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[3-[2-(4-fluorophenyl)anilino]propyl]-1,3,4-thiadiazol-2-amine (CID 135347323) is 5-[3-[2-(4-fluorophenyl)anilino]propyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[3-[2-(4-fluorophenyl)anilino]propyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[3-[2-(4-fluorophenyl)anilino]propyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(CCCNc2ccccc2-c2ccc(F)cc2)s1.
What is the InChIKey of 5-[3-[2-(4-fluorophenyl)anilino]propyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is YXQONSQCLASMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4S/c18-13-9-7-12(8-10-13)14-4-1-2-5-15(14)20-11-3-6-16-21-22-17(19)23-16/h1-2,4-5,7-10,20H,3,6,11H2,(H2,19,22).
What are the key properties of 5-[3-[2-(4-fluorophenyl)anilino]propyl]-1,3,4-thiadiazol-2-amine?
5-[3-[2-(4-fluorophenyl)anilino]propyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 328.42 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(4-fluorophenyl)anilino]propyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 135347323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).