2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide

C13H21N3O2S — CID 104552126

IUPAC2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
SMILESCCSc1cccc(N(C)C(C)CO)c1/C(N)=N/O
InChIInChI=1S/C13H21N3O2S/c1-4-19-11-7-5-6-10(12(11)13(14)15-18)16(3)9(2)8-17/h5-7,9,17-18H,4,8H2,1-3H3,(H2,14,15)
InChIKeyYGYFASOOKJXART-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.71
Rot. Bonds6

About 2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide

2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide (PubChem CID 104552126) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
PubChem CID104552126
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
SMILESCCSc1cccc(N(C)C(C)CO)c1/C(N)=N/O
InChIInChI=1S/C13H21N3O2S/c1-4-19-11-7-5-6-10(12(11)13(14)15-18)16(3)9(2)8-17/h5-7,9,17-18H,4,8H2,1-3H3,(H2,14,15)
InChIKeyYGYFASOOKJXART-UHFFFAOYSA-N
XLogP1.71
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-chloro-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 76945000
2-ethylsulfanyl-N'-hydroxy-6-(2-hydroxyethylsulfanyl)benzenecarboximidamide
CID 113385918
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-ethylsulfanyl-N'-hydroxybenzenecarboximidamide
CID 107480056
2-ethylsulfanyl-N'-hydroxy-6-(2-methylbutylsulfanyl)benzenecarboximidamide
CID 107749725
2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide
CID 114883355
2-fluoro-N'-hydroxy-6-[1-methoxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 79519343
2-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 104552204
N'-hydroxy-2-(2-methylpropylsulfanyl)-6-methylsulfanylbenzenecarboximidamide
CID 113385916
N'-hydroxy-2-[1-hydroxypropan-2-yl(methyl)amino]pyridine-3-carboximidamide
CID 104552120
N'-hydroxy-3-[1-hydroxypropan-2-yl(methyl)amino]-5,6-dimethylpyridazine-4-carboximidamide
CID 136951845
N'-hydroxy-2-[1-hydroxypropan-2-yl(methyl)amino]-6-methylpyridine-4-carboximidamide
CID 137013645
2-(2-amino-3-methoxy-N-methylanilino)propan-1-ol
CID 104551156

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide (CID 104552126) is 2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide is CCSc1cccc(N(C)C(C)CO)c1/C(N)=N/O.
What is the InChIKey of 2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide?
The InChIKey is YGYFASOOKJXART-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-19-11-7-5-6-10(12(11)13(14)15-18)16(3)9(2)8-17/h5-7,9,17-18H,4,8H2,1-3H3,(H2,14,15).
What are the key properties of 2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide?
2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide has a molecular weight of 283.40 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N'-hydroxy-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 104552126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).