3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide

C13H20N2O2S — CID 83000510

IUPAC3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide
SMILESCCNC(=O)c1ccc(SC(C)CCO)c(N)c1
InChIInChI=1S/C13H20N2O2S/c1-3-15-13(17)10-4-5-12(11(14)8-10)18-9(2)6-7-16/h4-5,8-9,16H,3,6-7,14H2,1-2H3,(H,15,17)
InChIKeyFFQYVFNONRJHBL-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.88
Rot. Bonds6

About 3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide

3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide (PubChem CID 83000510) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide.

Molecular Properties

Compound Name3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide
PubChem CID83000510
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide
SMILESCCNC(=O)c1ccc(SC(C)CCO)c(N)c1
InChIInChI=1S/C13H20N2O2S/c1-3-15-13(17)10-4-5-12(11(14)8-10)18-9(2)6-7-16/h4-5,8-9,16H,3,6-7,14H2,1-2H3,(H,15,17)
InChIKeyFFQYVFNONRJHBL-UHFFFAOYSA-N
XLogP1.88
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzoate
CID 66136835
3-amino-4-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzamide
CID 82989699
N-ethyl-3-(4-hydroxybutan-2-ylsulfanyl)-4-nitrobenzamide
CID 82988346
3-amino-N-ethyl-4-ethylsulfanylbenzamide
CID 83000148
3-amino-N-ethyl-4-(3-methylphenyl)sulfanylbenzamide
CID 83000084
3-amino-N-ethyl-4-[2-(2-hydroxyethyl)pentylamino]benzamide
CID 106113866
4-amino-N-ethyl-3-(2-hydroxyethoxy)benzamide
CID 63358641
3-amino-N-ethyl-4-[[(2S)-pentan-2-yl]amino]benzamide
CID 99919199
3-amino-N-ethyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 83000151
3-amino-N-ethyl-4-[methyl(3-methylbutan-2-yl)amino]benzamide
CID 82999983
3-amino-N-ethyl-4-(5-methylhexylamino)benzamide
CID 82999486
4-amino-N-ethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]benzamide
CID 63981201

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide?
The IUPAC name of 3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide (CID 83000510) is 3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide.
What is the SMILES notation for 3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide?
The canonical SMILES for 3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide is CCNC(=O)c1ccc(SC(C)CCO)c(N)c1.
What is the InChIKey of 3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide?
The InChIKey is FFQYVFNONRJHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-3-15-13(17)10-4-5-12(11(14)8-10)18-9(2)6-7-16/h4-5,8-9,16H,3,6-7,14H2,1-2H3,(H,15,17).
What are the key properties of 3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide?
3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide has a molecular weight of 268.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)benzamide is sourced from PubChem (CID 83000510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).