1-(4-fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine

C12H14FN3S2 — CID 55015034

IUPAC1-(4-fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine
SMILESCCC(N)C(Sc1nncs1)c1ccc(F)cc1
InChIInChI=1S/C12H14FN3S2/c1-2-10(14)11(18-12-16-15-7-17-12)8-3-5-9(13)6-4-8/h3-7,10-11H,2,14H2,1H3
InChIKeyPVSSXFLOZBCUEW-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.25
Rot. Bonds5

About 1-(4-fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine

1-(4-fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine (PubChem CID 55015034) has the molecular formula C12H14FN3S2 and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine
PubChem CID55015034
Molecular FormulaC12H14FN3S2
Molecular Weight283.40 g/mol
Exact Mass283.06
IUPAC Name1-(4-fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine
SMILESCCC(N)C(Sc1nncs1)c1ccc(F)cc1
InChIInChI=1S/C12H14FN3S2/c1-2-10(14)11(18-12-16-15-7-17-12)8-3-5-9(13)6-4-8/h3-7,10-11H,2,14H2,1H3
InChIKeyPVSSXFLOZBCUEW-UHFFFAOYSA-N
XLogP3.25
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine?
The IUPAC name of 1-(4-fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine (CID 55015034) is 1-(4-fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine?
The canonical SMILES for 1-(4-fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine is CCC(N)C(Sc1nncs1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine?
The InChIKey is PVSSXFLOZBCUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S2/c1-2-10(14)11(18-12-16-15-7-17-12)8-3-5-9(13)6-4-8/h3-7,10-11H,2,14H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine?
1-(4-fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine has a molecular weight of 283.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine is sourced from PubChem (CID 55015034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).