3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine

C14H18FN3S — CID 65276781

IUPAC3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(Nc1nc(C(C)(C)C)ns1)c1ccc(F)cc1
InChIInChI=1S/C14H18FN3S/c1-9(10-5-7-11(15)8-6-10)16-13-17-12(18-19-13)14(2,3)4/h5-9H,1-4H3,(H,16,17,18)
InChIKeyANBSRSJKOXDQFE-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.15
Rot. Bonds3

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

3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine (PubChem CID 65276781) has the molecular formula C14H18FN3S and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine
PubChem CID65276781
Molecular FormulaC14H18FN3S
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC Name3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine
SMILESCC(Nc1nc(C(C)(C)C)ns1)c1ccc(F)cc1
InChIInChI=1S/C14H18FN3S/c1-9(10-5-7-11(15)8-6-10)16-13-17-12(18-19-13)14(2,3)4/h5-9H,1-4H3,(H,16,17,18)
InChIKeyANBSRSJKOXDQFE-UHFFFAOYSA-N
XLogP4.15
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305029
4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile
CID 107304750
N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 65276833
3-tert-butyl-N-(3,3-dimethylbutan-2-yl)-1,2,4-thiadiazol-5-amine
CID 104828840
3-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 65272589
5-bromo-N-[1-(4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64624917
3-cyclopropyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,4-thiadiazol-5-amine
CID 133335502
N-[1-(4-fluorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64982704
N-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65276079
N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304986
N-[1-(4-fluorophenyl)ethyl]-4,6-dimethylpyrimidin-2-amine
CID 60726849
(1R)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348339

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine (CID 65276781) is 3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine is CC(Nc1nc(C(C)(C)C)ns1)c1ccc(F)cc1.
What is the InChIKey of 3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is ANBSRSJKOXDQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3S/c1-9(10-5-7-11(15)8-6-10)16-13-17-12(18-19-13)14(2,3)4/h5-9H,1-4H3,(H,16,17,18).
What are the key properties of 3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 279.38 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65276781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).