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

C9H14F3N5OS — CID 104928286

IUPAC3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CC(C)C(N)=NO)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H14F3N5OS/c1-3-17(4-5(2)6(13)16-18)8-15-14-7(19-8)9(10,11)12/h5,18H,3-4H2,1-2H3,(H2,13,16)
InChIKeyYAAFWYHJDDFEPV-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.77
Rot. Bonds5

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

3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 104928286) has the molecular formula C9H14F3N5OS and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID104928286
Molecular FormulaC9H14F3N5OS
Molecular Weight297.31 g/mol
Exact Mass297.09
IUPAC Name3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(CC(C)C(N)=NO)c1nnc(C(F)(F)F)s1
InChIInChI=1S/C9H14F3N5OS/c1-3-17(4-5(2)6(13)16-18)8-15-14-7(19-8)9(10,11)12/h5,18H,3-4H2,1-2H3,(H2,13,16)
InChIKeyYAAFWYHJDDFEPV-UHFFFAOYSA-N
XLogP1.77
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-N'-hydroxy-2-methylpropanimidamide (CID 104928286) is 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-N'-hydroxy-2-methylpropanimidamide is CCN(CC(C)C(N)=NO)c1nnc(C(F)(F)F)s1.
What is the InChIKey of 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is YAAFWYHJDDFEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5OS/c1-3-17(4-5(2)6(13)16-18)8-15-14-7(19-8)9(10,11)12/h5,18H,3-4H2,1-2H3,(H2,13,16).
What are the key properties of 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-N'-hydroxy-2-methylpropanimidamide?
3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 297.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 104928286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).