N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide

C13H21N3OS — CID 113478920

IUPACN'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide
SMILESCSC(C)(C)CNCc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C13H21N3OS/c1-13(2,18-3)9-15-8-10-4-6-11(7-5-10)12(14)16-17/h4-7,15,17H,8-9H2,1-3H3,(H2,14,16)
InChIKeyPUBSQURRXCDGNY-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.01
Rot. Bonds6

About N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide

N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide (PubChem CID 113478920) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide
PubChem CID113478920
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC NameN'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide
SMILESCSC(C)(C)CNCc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C13H21N3OS/c1-13(2,18-3)9-15-8-10-4-6-11(7-5-10)12(14)16-17/h4-7,15,17H,8-9H2,1-3H3,(H2,14,16)
InChIKeyPUBSQURRXCDGNY-UHFFFAOYSA-N
XLogP2.01
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.01
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'}

Analyze N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide with MolForge

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Related Compounds

N-[(4-tert-butylphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664548
N'-hydroxy-4-[(3-methylbutylamino)methyl]benzenecarboximidamide
CID 77025588
4-[[3-(dimethylamino)propylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77029990
3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032714
4-(anilinomethyl)-N'-hydroxybenzenecarboximidamide
CID 77025269
N-[(3,4-dimethylphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664551
N'-hydroxy-4-[[2-(4-methylcyclohexyl)ethylamino]methyl]benzenecarboximidamide
CID 77028502
N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 77056345
N'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide
CID 113495841
N'-hydroxy-4-[(2-phenylsulfanylethylamino)methyl]benzenecarboximidamide
CID 77026378
4-[[(2,2-dimethylcyclopropyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77031859
4-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111609181

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide (CID 113478920) is N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide is CSC(C)(C)CNCc1ccc(/C(N)=N/O)cc1.
What is the InChIKey of N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide?
The InChIKey is PUBSQURRXCDGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-13(2,18-3)9-15-8-10-4-6-11(7-5-10)12(14)16-17/h4-7,15,17H,8-9H2,1-3H3,(H2,14,16).
What are the key properties of N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide?
N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide has a molecular weight of 267.40 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 113478920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).