N'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide

C14H23N3O2S — CID 79222130

IUPACN'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide
SMILESCOCCN(CCSc1ccccc1)CCC(N)=NO
InChIInChI=1S/C14H23N3O2S/c1-19-11-9-17(8-7-14(15)16-18)10-12-20-13-5-3-2-4-6-13/h2-6,18H,7-12H2,1H3,(H2,15,16)
InChIKeyIBSVTNPSZCVOMO-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.86
Rot. Bonds10

About N'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide

N'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide (PubChem CID 79222130) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is N'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide
PubChem CID79222130
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC NameN'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide
SMILESCOCCN(CCSc1ccccc1)CCC(N)=NO
InChIInChI=1S/C14H23N3O2S/c1-19-11-9-17(8-7-14(15)16-18)10-12-20-13-5-3-2-4-6-13/h2-6,18H,7-12H2,1H3,(H2,15,16)
InChIKeyIBSVTNPSZCVOMO-UHFFFAOYSA-N
XLogP1.86
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
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

N'-hydroxy-3-[2-methoxyethyl(2-methylsulfanylethyl)amino]propanimidamide
CID 104863502
N'-hydroxy-3-[N-(2-methoxyethyl)anilino]propanimidamide
CID 24710523
N'-hydroxy-3-[2-methoxyethyl(2-thiophen-2-ylethyl)amino]propanimidamide
CID 77005818
3-[(4-bromophenyl)methyl-(2-methoxyethyl)amino]-N'-hydroxypropanimidamide
CID 76994018
N,N,N',N'-tetrakis(2-phenylsulfanylethyl)ethane-1,2-diamine
CID 15762909
5-[bis(2-methoxyethyl)amino]-N'-hydroxypentanimidamide
CID 94230162
N'-hydroxy-3-[2-methoxyethyl(2-methylsulfonylethyl)amino]propanimidamide
CID 76993993
2-[bis(2-methoxyethyl)amino]-N'-hydroxyethanimidamide
CID 60661910
(3R)-1-N,1-N-bis(2-methoxyethyl)-4-phenylsulfanylbutane-1,3-diamine
CID 141202422
N'-hydroxy-3-[2-methylpropyl(2-phenoxyethyl)amino]propanimidamide
CID 76914449
N'-hydroxy-3-(4-methoxyphenyl)sulfanylpropanimidamide
CID 43187755
N'-hydroxy-3-[2-methoxyethyl(2-propan-2-ylsulfonylethyl)amino]propanimidamide
CID 106725354

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide (CID 79222130) is N'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide is COCCN(CCSc1ccccc1)CCC(N)=NO.
What is the InChIKey of N'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide?
The InChIKey is IBSVTNPSZCVOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-19-11-9-17(8-7-14(15)16-18)10-12-20-13-5-3-2-4-6-13/h2-6,18H,7-12H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide?
N'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide has a molecular weight of 297.42 g/mol, XLogP of 1.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[2-methoxyethyl(2-phenylsulfanylethyl)amino]propanimidamide is sourced from PubChem (CID 79222130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).