4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide

C12H18N2O3S — CID 79682265

IUPAC4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(N)c(SCC(O)CO)c1
InChIInChI=1S/C12H18N2O3S/c1-2-14-12(17)8-3-4-10(13)11(5-8)18-7-9(16)6-15/h3-5,9,15-16H,2,6-7,13H2,1H3,(H,14,17)
InChIKeyFXJADGZORJBNOB-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.46
Rot. Bonds6

About 4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide

4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide (PubChem CID 79682265) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide.

Molecular Properties

Compound Name4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide
PubChem CID79682265
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(N)c(SCC(O)CO)c1
InChIInChI=1S/C12H18N2O3S/c1-2-14-12(17)8-3-4-10(13)11(5-8)18-7-9(16)6-15/h3-5,9,15-16H,2,6-7,13H2,1H3,(H,14,17)
InChIKeyFXJADGZORJBNOB-UHFFFAOYSA-N
XLogP0.46
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydroxypropylsulfanyl)-N-ethyl-4-nitrobenzamide
CID 82988484
4-amino-N-ethyl-3-(2-methoxyethylsulfanyl)benzamide
CID 55190903
4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide
CID 63658099
4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide
CID 114790171
3-amino-N-ethyl-4-ethylsulfanylbenzamide
CID 83000148
3-amino-4-(2,3-dihydroxypropylsulfanyl)-N,N-dimethylbenzamide
CID 82990247
4-amino-N-ethyl-3-(3-methylphenyl)sulfanylbenzamide
CID 63358524
4-amino-N-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 104602752
4-amino-3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethylbenzamide
CID 106166646
4-amino-3-(3-hydroxy-2-methylpropyl)sulfanyl-N,N-dimethylbenzamide
CID 66103743
4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-ethylbenzamide
CID 106921684
4-amino-N-ethyl-3-(2-hydroxyethoxy)benzamide
CID 63358641

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide?
The IUPAC name of 4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide (CID 79682265) is 4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide.
What is the SMILES notation for 4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide?
The canonical SMILES for 4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide is CCNC(=O)c1ccc(N)c(SCC(O)CO)c1.
What is the InChIKey of 4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide?
The InChIKey is FXJADGZORJBNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-2-14-12(17)8-3-4-10(13)11(5-8)18-7-9(16)6-15/h3-5,9,15-16H,2,6-7,13H2,1H3,(H,14,17).
What are the key properties of 4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide?
4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide has a molecular weight of 270.35 g/mol, XLogP of 0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide is sourced from PubChem (CID 79682265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).