N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide

C15H17N3OS — CID 107645067

IUPACN'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide
SMILESCSc1ccccc1NCc1cccc(/C(N)=N/O)c1
InChIInChI=1S/C15H17N3OS/c1-20-14-8-3-2-7-13(14)17-10-11-5-4-6-12(9-11)15(16)18-19/h2-9,17,19H,10H2,1H3,(H2,16,18)
InChIKeyHSASBTOUWXIIFV-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.12
Rot. Bonds5

About N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide

N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide (PubChem CID 107645067) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide
PubChem CID107645067
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC NameN'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide
SMILESCSc1ccccc1NCc1cccc(/C(N)=N/O)c1
InChIInChI=1S/C15H17N3OS/c1-20-14-8-3-2-7-13(14)17-10-11-5-4-6-12(9-11)15(16)18-19/h2-9,17,19H,10H2,1H3,(H2,16,18)
InChIKeyHSASBTOUWXIIFV-UHFFFAOYSA-N
XLogP3.12
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.12
H-Bond Donors ≤ 53
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

N'-hydroxy-4-[(2-methylsulfanylanilino)methyl]pyridine-2-carboximidamide
CID 136759655
N'-hydroxy-3-[[2-(methoxymethyl)anilino]methyl]benzenecarboximidamide
CID 77031477
3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029984
3-[(2-chloro-5-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107635860
N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide
CID 113487670
N'-hydroxy-2-(2-methylsulfanylanilino)ethanimidamide
CID 107645075
3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032714
N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 77056345
3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029133
N'-hydroxy-3-[(2,3,3-trimethylbutylamino)methyl]benzenecarboximidamide
CID 83144415
N'-hydroxy-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
N'-hydroxy-3-[(2-methylpentan-3-ylamino)methyl]benzenecarboximidamide
CID 77032298

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide (CID 107645067) is N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide is CSc1ccccc1NCc1cccc(/C(N)=N/O)c1.
What is the InChIKey of N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide?
The InChIKey is HSASBTOUWXIIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-20-14-8-3-2-7-13(14)17-10-11-5-4-6-12(9-11)15(16)18-19/h2-9,17,19H,10H2,1H3,(H2,16,18).
What are the key properties of N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide?
N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide has a molecular weight of 287.39 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide is sourced from PubChem (CID 107645067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).