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

C11H10F3N5OS — CID 107304614

IUPACN'-hydroxy-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide
SMILESCN(c1cccc(/C(N)=N/O)c1)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H10F3N5OS/c1-19(10-16-9(18-21-10)11(12,13)14)7-4-2-3-6(5-7)8(15)17-20/h2-5,20H,1H3,(H2,15,17)
InChIKeyPBNHVWDMLRKXKL-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.42
Rot. Bonds3

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

N'-hydroxy-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide (PubChem CID 107304614) has the molecular formula C11H10F3N5OS and a molecular weight of 317.30 g/mol. Its IUPAC name is N'-hydroxy-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide
PubChem CID107304614
Molecular FormulaC11H10F3N5OS
Molecular Weight317.30 g/mol
Exact Mass317.06
IUPAC NameN'-hydroxy-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide
SMILESCN(c1cccc(/C(N)=N/O)c1)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C11H10F3N5OS/c1-19(10-16-9(18-21-10)11(12,13)14)7-4-2-3-6(5-7)8(15)17-20/h2-5,20H,1H3,(H2,15,17)
InChIKeyPBNHVWDMLRKXKL-UHFFFAOYSA-N
XLogP2.42
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.42
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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Related Compounds

3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]benzenecarbothioamide
CID 65272272
4-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 77064296
N-[3-(aminomethyl)phenyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304487
N'-hydroxy-3-[methyl(1,3-thiazol-2-yl)amino]benzenecarboximidamide
CID 76979406
3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 76979499
3-[(3,5-difluoro-2-pyridinyl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 115993911
3-[1,3-benzoxazol-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76979454
3-[ethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76979490
N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 609330
N-[2-(aminomethyl)phenyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304498
3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77064387
3-[butan-2-yl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 62971843

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide (CID 107304614) is N'-hydroxy-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide is CN(c1cccc(/C(N)=N/O)c1)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N'-hydroxy-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide?
The InChIKey is PBNHVWDMLRKXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5OS/c1-19(10-16-9(18-21-10)11(12,13)14)7-4-2-3-6(5-7)8(15)17-20/h2-5,20H,1H3,(H2,15,17).
What are the key properties of N'-hydroxy-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide?
N'-hydroxy-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide has a molecular weight of 317.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]benzenecarboximidamide is sourced from PubChem (CID 107304614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).