N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide

C13H21N3OS — CID 112660110

IUPACN'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide
SMILESCSCC(C)N(C)Cc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C13H21N3OS/c1-10(9-18-3)16(2)8-11-4-6-12(7-5-11)13(14)15-17/h4-7,10,17H,8-9H2,1-3H3,(H2,14,15)
InChIKeyNEKXBXXESWMPAK-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.96
Rot. Bonds6

About N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide

N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide (PubChem CID 112660110) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide
PubChem CID112660110
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC NameN'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide
SMILESCSCC(C)N(C)Cc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C13H21N3OS/c1-10(9-18-3)16(2)8-11-4-6-12(7-5-11)13(14)15-17/h4-7,10,17H,8-9H2,1-3H3,(H2,14,15)
InChIKeyNEKXBXXESWMPAK-UHFFFAOYSA-N
XLogP1.96
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.96
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

N'-hydroxy-4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]benzenecarboximidamide
CID 115985964
4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzohydrazide
CID 112666671
4-[[ethyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 43263456
[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid
CID 112663861
2-amino-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenol
CID 112657650
N'-hydroxy-4-(2-methylpropylsulfanylmethyl)benzenecarboximidamide
CID 43125837
N'-hydroxy-4-(2-methylpropyl)benzenecarboximidamide
CID 96670524
N-[4-[[methyl-[(2S)-1-methylsulfanylpropan-2-yl]amino]methyl]phenyl]acetamide
CID 97159915
N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572156
2-methyl-N-[[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]methyl]propan-2-amine
CID 115987875
4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 54999768
4-[[3-(dimethylamino)propyl-ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 102993661

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide (CID 112660110) is N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide is CSCC(C)N(C)Cc1ccc(/C(N)=N/O)cc1.
What is the InChIKey of N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is NEKXBXXESWMPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-10(9-18-3)16(2)8-11-4-6-12(7-5-11)13(14)15-17/h4-7,10,17H,8-9H2,1-3H3,(H2,14,15).
What are the key properties of N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide?
N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 267.40 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 112660110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).