N-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide

C12H18N2O3S — CID 79682480

IUPACN-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
SMILESCC(SCC(O)CO)C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C12H18N2O3S/c1-8(18-7-11(16)6-15)12(17)14-10-4-2-9(13)3-5-10/h2-5,8,11,15-16H,6-7,13H2,1H3,(H,14,17)
InChIKeyWGHURDCTDPHKGA-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.68
Rot. Bonds6

About N-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide

N-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide (PubChem CID 79682480) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is N-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
PubChem CID79682480
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameN-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
SMILESCC(SCC(O)CO)C(=O)Nc1ccc(N)cc1
InChIInChI=1S/C12H18N2O3S/c1-8(18-7-11(16)6-15)12(17)14-10-4-2-9(13)3-5-10/h2-5,8,11,15-16H,6-7,13H2,1H3,(H,14,17)
InChIKeyWGHURDCTDPHKGA-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
CID 79682042
N-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
CID 79683036
(2R,3R,4R)-N-(4-aminophenyl)-2,3,4,5-tetrahydroxypentanamide
CID 54431167
N-(4-aminophenyl)-2-phenylsulfanylpropanamide
CID 43187412
(2R)-N-(4-aminophenyl)-2-fluoropropanamide
CID 131168097
N-(4-aminophenyl)-2-bromopropanamide
CID 57300084
N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66105977
N-(4-aminophenyl)-2-(2-methylphenyl)sulfanylpropanamide
CID 60892180
N-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]propanamide
CID 61242810
N-(4-aminophenyl)-2,3,3-trimethylbutanamide
CID 89148503
N-(4-amino-2-methoxyphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66104221
N-(4-aminophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43100763

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide?
The IUPAC name of N-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide (CID 79682480) is N-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide.
What is the SMILES notation for N-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide?
The canonical SMILES for N-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide is CC(SCC(O)CO)C(=O)Nc1ccc(N)cc1.
What is the InChIKey of N-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide?
The InChIKey is WGHURDCTDPHKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8(18-7-11(16)6-15)12(17)14-10-4-2-9(13)3-5-10/h2-5,8,11,15-16H,6-7,13H2,1H3,(H,14,17).
What are the key properties of N-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide?
N-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide has a molecular weight of 270.35 g/mol, XLogP of 0.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide is sourced from PubChem (CID 79682480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).