N-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C9H8F3N3S2 — CID 107305049

IUPACN-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCc1cscc1CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H8F3N3S2/c1-5-3-16-4-6(5)2-13-8-14-7(15-17-8)9(10,11)12/h3-4H,2H2,1H3,(H,13,14,15)
InChIKeyRAAGRIDBIYKSSD-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.54
Rot. Bonds3

About N-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107305049) has the molecular formula C9H8F3N3S2 and a molecular weight of 279.31 g/mol. Its IUPAC name is N-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107305049
Molecular FormulaC9H8F3N3S2
Molecular Weight279.31 g/mol
Exact Mass279.01
IUPAC NameN-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCc1cscc1CNc1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H8F3N3S2/c1-5-3-16-4-6(5)2-13-8-14-7(15-17-8)9(10,11)12/h3-4H,2H2,1H3,(H,13,14,15)
InChIKeyRAAGRIDBIYKSSD-UHFFFAOYSA-N
XLogP3.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304769
N-[(2-ethylphenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304994
N-[(2,5-difluorophenyl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304955
N-[(2-methylpyrimidin-4-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304782
N-(3-chloro-2,2-dimethylpropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306150
N-(2-ethylbutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305185
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305036
2,2-difluoro-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propan-1-ol
CID 106171882
2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethanol
CID 107304692
2-methyl-5-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]furan-3-carboxylic acid
CID 107304292
3-tert-butyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 133495057
N-octyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305075

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107305049) is N-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is Cc1cscc1CNc1nc(C(F)(F)F)ns1.
What is the InChIKey of N-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is RAAGRIDBIYKSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3S2/c1-5-3-16-4-6(5)2-13-8-14-7(15-17-8)9(10,11)12/h3-4H,2H2,1H3,(H,13,14,15).
What are the key properties of N-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 279.31 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylthiophen-3-yl)methyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107305049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).