N'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide

C12H20N4O2S — CID 136805792

IUPACN'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide
SMILESCSCC(C)(O)CNCc1ccnc(/C(N)=N/O)c1
InChIInChI=1S/C12H20N4O2S/c1-12(17,8-19-2)7-14-6-9-3-4-15-10(5-9)11(13)16-18/h3-5,14,17-18H,6-8H2,1-2H3,(H2,13,16)
InChIKeyKYZKLPBMHZWARV-UHFFFAOYSA-N
MW284.39 g/mol
LogP0.38
Rot. Bonds7

About N'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide

N'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide (PubChem CID 136805792) has the molecular formula C12H20N4O2S and a molecular weight of 284.39 g/mol. Its IUPAC name is N'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide
PubChem CID136805792
Molecular FormulaC12H20N4O2S
Molecular Weight284.39 g/mol
Exact Mass284.13
IUPAC NameN'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide
SMILESCSCC(C)(O)CNCc1ccnc(/C(N)=N/O)c1
InChIInChI=1S/C12H20N4O2S/c1-12(17,8-19-2)7-14-6-9-3-4-15-10(5-9)11(13)16-18/h3-5,14,17-18H,6-8H2,1-2H3,(H2,13,16)
InChIKeyKYZKLPBMHZWARV-UHFFFAOYSA-N
XLogP0.38
TPSA103.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

3-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]-2,2-dimethylpropanamide
CID 136843222
N'-hydroxy-4-[(5-methylsulfanylpentylamino)methyl]pyridine-2-carboximidamide
CID 136896845
N-tert-butyl-2-[[2-[(Z)-N'-hydroxycarbamimidoyl]-4-pyridinyl]methylamino]acetamide
CID 136965485
N'-hydroxy-4-[(2-methylsulfanylanilino)methyl]pyridine-2-carboximidamide
CID 136759655
N'-hydroxy-4-[(octylamino)methyl]pyridine-2-carboximidamide
CID 136920360
1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 111437026
N'-hydroxy-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]pyridine-2-carboximidamide
CID 136811550
N'-hydroxy-4-[[(1-methylsulfanylcyclohexyl)methylamino]methyl]pyridine-2-carboximidamide
CID 136762569
4-[(furan-3-ylmethylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136960720
4-[(2-ethoxypropylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136930444
N'-hydroxy-4-[[(1-propylcyclopropyl)methylamino]methyl]pyridine-2-carboximidamide
CID 136711900
N'-hydroxy-4-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]pyridine-2-carboximidamide
CID 136987934

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide?
The IUPAC name of N'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide (CID 136805792) is N'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide is CSCC(C)(O)CNCc1ccnc(/C(N)=N/O)c1.
What is the InChIKey of N'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide?
The InChIKey is KYZKLPBMHZWARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-12(17,8-19-2)7-14-6-9-3-4-15-10(5-9)11(13)16-18/h3-5,14,17-18H,6-8H2,1-2H3,(H2,13,16).
What are the key properties of N'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide?
N'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide has a molecular weight of 284.39 g/mol, XLogP of 0.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]pyridine-2-carboximidamide is sourced from PubChem (CID 136805792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).