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

C11H12FN3O2S3 — CID 47394035

IUPAC5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCCCS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C11H12FN3O2S3/c12-8-2-4-9(5-3-8)20(16,17)7-1-6-18-11-15-14-10(13)19-11/h2-5H,1,6-7H2,(H2,13,14)
InChIKeyBCVHUIRYOZAVCN-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.22
Rot. Bonds6

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

5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 47394035) has the molecular formula C11H12FN3O2S3 and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID47394035
Molecular FormulaC11H12FN3O2S3
Molecular Weight333.44 g/mol
Exact Mass333.01
IUPAC Name5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCCCS(=O)(=O)c2ccc(F)cc2)s1
InChIInChI=1S/C11H12FN3O2S3/c12-8-2-4-9(5-3-8)20(16,17)7-1-6-18-11-15-14-10(13)19-11/h2-5H,1,6-7H2,(H2,13,14)
InChIKeyBCVHUIRYOZAVCN-UHFFFAOYSA-N
XLogP2.22
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 47394035) is 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(SCCCS(=O)(=O)c2ccc(F)cc2)s1.
What is the InChIKey of 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BCVHUIRYOZAVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2S3/c12-8-2-4-9(5-3-8)20(16,17)7-1-6-18-11-15-14-10(13)19-11/h2-5H,1,6-7H2,(H2,13,14).
What are the key properties of 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 333.44 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 47394035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).