N'-hydroxy-3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide

C9H14F3N5O2S — CID 107304616

IUPACN'-hydroxy-3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide
SMILESCOCCN(CCC(N)=NO)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H14F3N5O2S/c1-19-5-4-17(3-2-6(13)15-18)8-14-7(16-20-8)9(10,11)12/h18H,2-5H2,1H3,(H2,13,15)
InChIKeyORXUJHDMNHORJO-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.15
Rot. Bonds7

About N'-hydroxy-3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide

N'-hydroxy-3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide (PubChem CID 107304616) has the molecular formula C9H14F3N5O2S and a molecular weight of 313.31 g/mol. Its IUPAC name is N'-hydroxy-3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide
PubChem CID107304616
Molecular FormulaC9H14F3N5O2S
Molecular Weight313.31 g/mol
Exact Mass313.08
IUPAC NameN'-hydroxy-3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide
SMILESCOCCN(CCC(N)=NO)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C9H14F3N5O2S/c1-19-5-4-17(3-2-6(13)15-18)8-14-7(16-20-8)9(10,11)12/h18H,2-5H2,1H3,(H2,13,15)
InChIKeyORXUJHDMNHORJO-UHFFFAOYSA-N
XLogP1.15
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide (CID 107304616) is N'-hydroxy-3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide is COCCN(CCC(N)=NO)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N'-hydroxy-3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide?
The InChIKey is ORXUJHDMNHORJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5O2S/c1-19-5-4-17(3-2-6(13)15-18)8-14-7(16-20-8)9(10,11)12/h18H,2-5H2,1H3,(H2,13,15).
What are the key properties of N'-hydroxy-3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide?
N'-hydroxy-3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide has a molecular weight of 313.31 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[2-methoxyethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanimidamide is sourced from PubChem (CID 107304616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).