3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide

C9H14F3N5S — CID 107304623

IUPAC3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN(CC)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H14F3N5S/c1-3-17(4-5(2)6(13)14)8-15-7(16-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H3,13,14)
InChIKeyPGSNMEXLVSNWOD-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.96
Rot. Bonds5

About 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide

3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide (PubChem CID 107304623) has the molecular formula C9H14F3N5S and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide
PubChem CID107304623
Molecular FormulaC9H14F3N5S
Molecular Weight281.31 g/mol
Exact Mass281.09
IUPAC Name3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN(CC)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H14F3N5S/c1-3-17(4-5(2)6(13)14)8-15-7(16-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H3,13,14)
InChIKeyPGSNMEXLVSNWOD-UHFFFAOYSA-N
XLogP1.96
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 65267507
N-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65267701
3-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65271025
3-tert-butyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 65271052
3-propan-2-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 65271108
3-propyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 65271165
3-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
CID 65271166
3-tert-butyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65274379
3-propan-2-yl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65274381
3-propyl-N-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 65274436
N-(2,2-difluoroethyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 79838861
3-ethyl-N-(4,4,4-trifluorobutyl)-1,2,4-thiadiazol-5-amine
CID 79839998

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide?
The IUPAC name of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide (CID 107304623) is 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide.
What is the SMILES notation for 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide?
The canonical SMILES for 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide is [H]/N=C(\N)C(C)CN(CC)c1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide?
The InChIKey is PGSNMEXLVSNWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5S/c1-3-17(4-5(2)6(13)14)8-15-7(16-18-8)9(10,11)12/h5H,3-4H2,1-2H3,(H3,13,14).
What are the key properties of 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide?
3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide has a molecular weight of 281.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanimidamide is sourced from PubChem (CID 107304623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).