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

C8H12F3N5OS — CID 104928287

IUPACN'-hydroxy-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide
SMILESCC(CN(C)c1nnc(C(F)(F)F)s1)C(N)=NO
InChIInChI=1S/C8H12F3N5OS/c1-4(5(12)15-17)3-16(2)7-14-13-6(18-7)8(9,10)11/h4,17H,3H2,1-2H3,(H2,12,15)
InChIKeyFHLRFCMYLPPDQT-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.38
Rot. Bonds4

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

N'-hydroxy-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide (PubChem CID 104928287) has the molecular formula C8H12F3N5OS and a molecular weight of 283.28 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide
PubChem CID104928287
Molecular FormulaC8H12F3N5OS
Molecular Weight283.28 g/mol
Exact Mass283.07
IUPAC NameN'-hydroxy-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide
SMILESCC(CN(C)c1nnc(C(F)(F)F)s1)C(N)=NO
InChIInChI=1S/C8H12F3N5OS/c1-4(5(12)15-17)3-16(2)7-14-13-6(18-7)8(9,10)11/h4,17H,3H2,1-2H3,(H2,12,15)
InChIKeyFHLRFCMYLPPDQT-UHFFFAOYSA-N
XLogP1.38
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.38
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 N'-hydroxy-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide?
The IUPAC name of N'-hydroxy-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide (CID 104928287) is N'-hydroxy-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide?
The canonical SMILES for N'-hydroxy-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide is CC(CN(C)c1nnc(C(F)(F)F)s1)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide?
The InChIKey is FHLRFCMYLPPDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N5OS/c1-4(5(12)15-17)3-16(2)7-14-13-6(18-7)8(9,10)11/h4,17H,3H2,1-2H3,(H2,12,15).
What are the key properties of N'-hydroxy-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide?
N'-hydroxy-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide has a molecular weight of 283.28 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]propanimidamide is sourced from PubChem (CID 104928287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).