N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide

C13H21N3OS — CID 113487670

IUPACN'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide
SMILESCSCCCCNCc1cccc(/C(N)=N/O)c1
InChIInChI=1S/C13H21N3OS/c1-18-8-3-2-7-15-10-11-5-4-6-12(9-11)13(14)16-17/h4-6,9,15,17H,2-3,7-8,10H2,1H3,(H2,14,16)
InChIKeyIJIMTIMTJCIMQQ-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.01
Rot. Bonds8

About N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide

N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide (PubChem CID 113487670) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide
PubChem CID113487670
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC NameN'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide
SMILESCSCCCCNCc1cccc(/C(N)=N/O)c1
InChIInChI=1S/C13H21N3OS/c1-18-8-3-2-7-15-10-11-5-4-6-12(9-11)13(14)16-17/h4-6,9,15,17H,2-3,7-8,10H2,1H3,(H2,14,16)
InChIKeyIJIMTIMTJCIMQQ-UHFFFAOYSA-N
XLogP2.01
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
3-[(3-methylsulfanylpropylamino)methyl]benzamide
CID 43426792
N'-hydroxy-4-[(5-methylsulfanylpentylamino)methyl]pyridine-2-carboximidamide
CID 136896845
3-[(4-methylsulfanylbutylamino)methyl]phenol
CID 115639371
3-[(but-3-ynylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028067
3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032714
N'-hydroxy-3-[(2-methylprop-2-enylamino)methyl]benzenecarboximidamide
CID 114617394
N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 77056345
3-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfanylpropyl)benzamide
CID 76996492
N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide
CID 107645067
N-[(3-bromophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923082
N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide
CID 77028839

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide (CID 113487670) is N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide is CSCCCCNCc1cccc(/C(N)=N/O)c1.
What is the InChIKey of N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide?
The InChIKey is IJIMTIMTJCIMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-18-8-3-2-7-15-10-11-5-4-6-12(9-11)13(14)16-17/h4-6,9,15,17H,2-3,7-8,10H2,1H3,(H2,14,16).
What are the key properties of N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide?
N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide has a molecular weight of 267.40 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 113487670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).