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

C13H16FN3S — CID 65270918

IUPAC3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCc2ccccc2F)n1
InChIInChI=1S/C13H16FN3S/c1-13(2,3)11-16-12(18-17-11)15-8-9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3,(H,15,16,17)
InChIKeyCSXGLDOPTPBWIQ-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.59
Rot. Bonds3

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

3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 65270918) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID65270918
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NCc2ccccc2F)n1
InChIInChI=1S/C13H16FN3S/c1-13(2,3)11-16-12(18-17-11)15-8-9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3,(H,15,16,17)
InChIKeyCSXGLDOPTPBWIQ-UHFFFAOYSA-N
XLogP3.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304994
3-tert-butyl-N-(pyridin-2-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 65271142
3-tert-butyl-N-[(3-methyl-4-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine
CID 114700767
N-[(2,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304955
3-tert-butyl-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65276825
2-tert-butyl-4-N-[(2-fluorophenyl)methyl]-6-N-methylpyrimidine-4,6-diamine
CID 80955396
3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 133495057
3-tert-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,4-thiadiazol-5-amine
CID 112670593
2-tert-butyl-6-chloro-N-[(2-fluorophenyl)methyl]-5-methylpyrimidin-4-amine
CID 80979589
4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]benzonitrile
CID 65271687
3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65271572
N-[(4-bromothiophen-2-yl)methyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
CID 65274045

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine (CID 65270918) is 3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NCc2ccccc2F)n1.
What is the InChIKey of 3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is CSXGLDOPTPBWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-13(2,3)11-16-12(18-17-11)15-8-9-6-4-5-7-10(9)14/h4-7H,8H2,1-3H3,(H,15,16,17).
What are the key properties of 3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 265.36 g/mol, XLogP of 3.59, 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-[(2-fluorophenyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65270918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).