3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

C13H16FN3S2 — CID 66071100

IUPAC3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(CSc2cccc(F)c2)ns1
InChIInChI=1S/C13H16FN3S2/c1-9(2)7-15-13-16-12(17-19-13)8-18-11-5-3-4-10(14)6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyRHFKCHLVFBOVKN-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.04
Rot. Bonds6

About 3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (PubChem CID 66071100) has the molecular formula C13H16FN3S2 and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
PubChem CID66071100
Molecular FormulaC13H16FN3S2
Molecular Weight297.42 g/mol
Exact Mass297.08
IUPAC Name3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(CSc2cccc(F)c2)ns1
InChIInChI=1S/C13H16FN3S2/c1-9(2)7-15-13-16-12(17-19-13)8-18-11-5-3-4-10(14)6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)
InChIKeyRHFKCHLVFBOVKN-UHFFFAOYSA-N
XLogP4.04
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (CID 66071100) is 3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is CC(C)CNc1nc(CSc2cccc(F)c2)ns1.
What is the InChIKey of 3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is RHFKCHLVFBOVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S2/c1-9(2)7-15-13-16-12(17-19-13)8-18-11-5-3-4-10(14)6-11/h3-6,9H,7-8H2,1-2H3,(H,15,16,17).
What are the key properties of 3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 297.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)sulfanylmethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 66071100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).