N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide

C13H19N3OS — CID 81277874

IUPACN'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
SMILESCc1cc(N(C)C2CCSC2)ccc1/C(N)=N/O
InChIInChI=1S/C13H19N3OS/c1-9-7-10(3-4-12(9)13(14)15-17)16(2)11-5-6-18-8-11/h3-4,7,11,17H,5-6,8H2,1-2H3,(H2,14,15)
InChIKeyCWFNHDLUQHITKT-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.03
Rot. Bonds3

About N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide

N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide (PubChem CID 81277874) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
PubChem CID81277874
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC NameN'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
SMILESCc1cc(N(C)C2CCSC2)ccc1/C(N)=N/O
InChIInChI=1S/C13H19N3OS/c1-9-7-10(3-4-12(9)13(14)15-17)16(2)11-5-6-18-8-11/h3-4,7,11,17H,5-6,8H2,1-2H3,(H2,14,15)
InChIKeyCWFNHDLUQHITKT-UHFFFAOYSA-N
XLogP2.03
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.03
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

4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 114903894
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 107535827
N'-hydroxy-2-[methyl(thiolan-3-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43296689
N-[4-[(cyclopropylamino)methyl]-3-methylphenyl]-N-methylthiolan-3-amine
CID 55038774
N'-hydroxy-2-methyl-4-(N-methylanilino)benzenecarboximidamide
CID 81277641
4-N-methyl-4-N-[(3R)-thiolan-3-yl]benzene-1,4-diamine
CID 93278897
2-chloro-4-[cyclopentyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 55154718
N'-hydroxy-5,6-dimethyl-3-[methyl(thiolan-3-yl)amino]pyridazine-4-carboximidamide
CID 136924813
N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide
CID 114230242
4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43296414
5-methyl-2-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 107928532
2-hydroxy-1-methyl-1-(thiolan-3-yl)guanidine
CID 62482686

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide (CID 81277874) is N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide is Cc1cc(N(C)C2CCSC2)ccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide?
The InChIKey is CWFNHDLUQHITKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9-7-10(3-4-12(9)13(14)15-17)16(2)11-5-6-18-8-11/h3-4,7,11,17H,5-6,8H2,1-2H3,(H2,14,15).
What are the key properties of N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide?
N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide has a molecular weight of 265.38 g/mol, XLogP of 2.03, 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-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 81277874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).