2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide

C13H20N2O2S — CID 114233566

IUPAC2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSCc1ccc(O)c(N)c1
InChIInChI=1S/C13H20N2O2S/c1-3-15(4-2)13(17)9-18-8-10-5-6-12(16)11(14)7-10/h5-7,16H,3-4,8-9,14H2,1-2H3
InChIKeyIUBZRHZKIXBCQB-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.08
Rot. Bonds6

About 2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide

2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide (PubChem CID 114233566) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide
PubChem CID114233566
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSCc1ccc(O)c(N)c1
InChIInChI=1S/C13H20N2O2S/c1-3-15(4-2)13(17)9-18-8-10-5-6-12(16)11(14)7-10/h5-7,16H,3-4,8-9,14H2,1-2H3
InChIKeyIUBZRHZKIXBCQB-UHFFFAOYSA-N
XLogP2.08
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 60629714
N,N-diethyl-2-[[4-(hydroxymethyl)phenyl]methylsulfanyl]acetamide
CID 83518576
2-[(4-bromophenyl)methylsulfanyl]-N,N-diethylacetamide
CID 967739
2-amino-4-(2-methylbutylsulfanylmethyl)phenol
CID 107748818
2-[(3-amino-2-methylphenyl)methylsulfanyl]-N,N-diethylacetamide
CID 114233587
2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N-cyclopropylacetamide
CID 114233465
3-(3-amino-4-hydroxyphenyl)-N,N-dipropylpropanamide
CID 82070952
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-ethylamino]acetic acid
CID 54901266
2-amino-4-[(4-chlorophenyl)methylsulfanylmethyl]phenol
CID 114790369
N,N-diethyl-2-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methylsulfanyl]acetamide
CID 91653153
2-[(2,5-dimethylphenyl)methylsulfanyl]-N,N-diethylacetamide
CID 78786758
2-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 79387561

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide (CID 114233566) is 2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSCc1ccc(O)c(N)c1.
What is the InChIKey of 2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide?
The InChIKey is IUBZRHZKIXBCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-3-15(4-2)13(17)9-18-8-10-5-6-12(16)11(14)7-10/h5-7,16H,3-4,8-9,14H2,1-2H3.
What are the key properties of 2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide?
2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide has a molecular weight of 268.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 114233566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).