N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide

C12H19N3OS — CID 114017229

IUPACN'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
SMILESCSCCN(C)c1ccc(C)cc1/C(N)=N/O
InChIInChI=1S/C12H19N3OS/c1-9-4-5-11(15(2)6-7-17-3)10(8-9)12(13)14-16/h4-5,8,16H,6-7H2,1-3H3,(H2,13,14)
InChIKeyOBMJVMXLRLELBI-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.89
Rot. Bonds5

About N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide

N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide (PubChem CID 114017229) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
PubChem CID114017229
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC NameN'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
SMILESCSCCN(C)c1ccc(C)cc1/C(N)=N/O
InChIInChI=1S/C12H19N3OS/c1-9-4-5-11(15(2)6-7-17-3)10(8-9)12(13)14-16/h4-5,8,16H,6-7H2,1-3H3,(H2,13,14)
InChIKeyOBMJVMXLRLELBI-UHFFFAOYSA-N
XLogP1.89
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.89
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

5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
CID 107930591
2-[3-(dimethylamino)propyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929934
1-N,4-dimethyl-1-N-(2-methylsulfanylethyl)benzene-1,2-diamine
CID 112656745
3-bromo-N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
CID 112660033
N'-hydroxy-5-methyl-2-[methyl(pentan-3-yl)amino]benzenecarboximidamide
CID 107929771
2-[(3-chlorophenyl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929799
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929819
2-[butyl(ethyl)amino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929726
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-5-methylbenzenecarboximidamide
CID 107930031
N'-hydroxy-4-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
CID 112660005
2-(4-fluoro-N-methylanilino)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929880
N'-hydroxy-2-[2-methoxyethyl(propan-2-yl)amino]-5-methylbenzenecarboximidamide
CID 107929997

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide (CID 114017229) is N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide is CSCCN(C)c1ccc(C)cc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide?
The InChIKey is OBMJVMXLRLELBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-9-4-5-11(15(2)6-7-17-3)10(8-9)12(13)14-16/h4-5,8,16H,6-7H2,1-3H3,(H2,13,14).
What are the key properties of N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide?
N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide has a molecular weight of 253.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-methyl-2-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 114017229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).