N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide

C13H16F3N3OS — CID 43296689

IUPACN'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
SMILESCN(c1ccc(C(F)(F)F)cc1/C(N)=N/O)C1CCSC1
InChIInChI=1S/C13H16F3N3OS/c1-19(9-4-5-21-7-9)11-3-2-8(13(14,15)16)6-10(11)12(17)18-20/h2-3,6,9,20H,4-5,7H2,1H3,(H2,17,18)
InChIKeyNTZLSGRVEAZCOS-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.74
Rot. Bonds3

About N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide

N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 43296689) has the molecular formula C13H16F3N3OS and a molecular weight of 319.35 g/mol. Its IUPAC name is N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID43296689
Molecular FormulaC13H16F3N3OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC NameN'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
SMILESCN(c1ccc(C(F)(F)F)cc1/C(N)=N/O)C1CCSC1
InChIInChI=1S/C13H16F3N3OS/c1-19(9-4-5-21-7-9)11-3-2-8(13(14,15)16)6-10(11)12(17)18-20/h2-3,6,9,20H,4-5,7H2,1H3,(H2,17,18)
InChIKeyNTZLSGRVEAZCOS-UHFFFAOYSA-N
XLogP2.74
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 107535827
4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 114903894
N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 81277874
N'-hydroxy-2-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 54879441
2-[cyclopropylmethyl(ethyl)amino]-N'-hydroxy-5-(trifluoromethyl)benzenecarboximidamide
CID 76996444
2-[cyclopropyl(methyl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43265029
5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 107928532
5-bromo-2-[cyclopropyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892387
2-[cycloheptyl(methyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004469
N'-hydroxy-2-[methyl(pentan-2-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43572150
N'-hydroxy-2-[methyl(pentyl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43294939
3-fluoro-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 43657912

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide (CID 43296689) is N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide is CN(c1ccc(C(F)(F)F)cc1/C(N)=N/O)C1CCSC1.
What is the InChIKey of N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is NTZLSGRVEAZCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS/c1-19(9-4-5-21-7-9)11-3-2-8(13(14,15)16)6-10(11)12(17)18-20/h2-3,6,9,20H,4-5,7H2,1H3,(H2,17,18).
What are the key properties of N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide?
N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 319.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 43296689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).