5-[2-(3-amino-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine

C10H11FN4S — CID 82476899

IUPAC5-[2-(3-amino-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CCc2ccc(F)c(N)c2)s1
InChIInChI=1S/C10H11FN4S/c11-7-3-1-6(5-8(7)12)2-4-9-14-15-10(13)16-9/h1,3,5H,2,4,12H2,(H2,13,15)
InChIKeyPHPMYDMZPSPTDK-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.63
Rot. Bonds3

About 5-[2-(3-amino-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine

5-[2-(3-amino-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 82476899) has the molecular formula C10H11FN4S and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-[2-(3-amino-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(3-amino-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID82476899
Molecular FormulaC10H11FN4S
Molecular Weight238.29 g/mol
Exact Mass238.07
IUPAC Name5-[2-(3-amino-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(CCc2ccc(F)c(N)c2)s1
InChIInChI=1S/C10H11FN4S/c11-7-3-1-6(5-8(7)12)2-4-9-14-15-10(13)16-9/h1,3,5H,2,4,12H2,(H2,13,15)
InChIKeyPHPMYDMZPSPTDK-UHFFFAOYSA-N
XLogP1.63
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-amino-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(3-amino-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine (CID 82476899) is 5-[2-(3-amino-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(3-amino-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(3-amino-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(CCc2ccc(F)c(N)c2)s1.
What is the InChIKey of 5-[2-(3-amino-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is PHPMYDMZPSPTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4S/c11-7-3-1-6(5-8(7)12)2-4-9-14-15-10(13)16-9/h1,3,5H,2,4,12H2,(H2,13,15).
What are the key properties of 5-[2-(3-amino-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine?
5-[2-(3-amino-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 238.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-amino-4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 82476899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).