1-(4-fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine

C13H16FN3S2 — CID 55015039

IUPAC1-(4-fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine
SMILESCCC(N)C(Sc1nnc(C)s1)c1ccc(F)cc1
InChIInChI=1S/C13H16FN3S2/c1-3-11(15)12(9-4-6-10(14)7-5-9)19-13-17-16-8(2)18-13/h4-7,11-12H,3,15H2,1-2H3
InChIKeyPCVYZKXKJDJHMH-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.56
Rot. Bonds5

About 1-(4-fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine

1-(4-fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine (PubChem CID 55015039) has the molecular formula C13H16FN3S2 and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine
PubChem CID55015039
Molecular FormulaC13H16FN3S2
Molecular Weight297.42 g/mol
Exact Mass297.08
IUPAC Name1-(4-fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine
SMILESCCC(N)C(Sc1nnc(C)s1)c1ccc(F)cc1
InChIInChI=1S/C13H16FN3S2/c1-3-11(15)12(9-4-6-10(14)7-5-9)19-13-17-16-8(2)18-13/h4-7,11-12H,3,15H2,1-2H3
InChIKeyPCVYZKXKJDJHMH-UHFFFAOYSA-N
XLogP3.56
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.56
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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine?
The IUPAC name of 1-(4-fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine (CID 55015039) is 1-(4-fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine?
The canonical SMILES for 1-(4-fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine is CCC(N)C(Sc1nnc(C)s1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine?
The InChIKey is PCVYZKXKJDJHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S2/c1-3-11(15)12(9-4-6-10(14)7-5-9)19-13-17-16-8(2)18-13/h4-7,11-12H,3,15H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine?
1-(4-fluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine has a molecular weight of 297.42 g/mol, XLogP of 3.56, 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-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine is sourced from PubChem (CID 55015039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).