N-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide

C13H20N2O2S — CID 113373810

IUPACN-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide
SMILESCc1c(N)cccc1NC(=O)CCSC(C)CO
InChIInChI=1S/C13H20N2O2S/c1-9(8-16)18-7-6-13(17)15-12-5-3-4-11(14)10(12)2/h3-5,9,16H,6-8,14H2,1-2H3,(H,15,17)
InChIKeyNUUWUFXIYQSQAW-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.02
Rot. Bonds6

About N-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide

N-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide (PubChem CID 113373810) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide
PubChem CID113373810
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide
SMILESCc1c(N)cccc1NC(=O)CCSC(C)CO
InChIInChI=1S/C13H20N2O2S/c1-9(8-16)18-7-6-13(17)15-12-5-3-4-11(14)10(12)2/h3-5,9,16H,6-8,14H2,1-2H3,(H,15,17)
InChIKeyNUUWUFXIYQSQAW-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
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

N-(3-amino-2-methylphenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66102876
N-(3-amino-2-methylphenyl)-3-(dimethylamino)propanamide
CID 16792974
N-(3-amino-2-methylphenyl)-4-propan-2-ylsulfinylbutanamide
CID 61286429
N-(3-amino-2-methylphenyl)-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide
CID 115985430
N-(3-amino-2-methylphenyl)-4-(cyclopentylmethylsulfanyl)butanamide
CID 63119327
N-(3-amino-2-methylphenyl)-3-[cyclopropyl(ethyl)amino]propanamide
CID 43263763
N-(3-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 28995274
N-(3-amino-2-methylphenyl)-4-phenylbutanamide
CID 28939602
N-(3-amino-2-methylphenyl)-4-[1-cyclopropylethyl(methyl)amino]butanamide
CID 43568706
N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide
CID 28979227
N-(3-amino-2-methylphenyl)-3-(2,6-dimethylphenoxy)propanamide
CID 16783456
N-(3-amino-2-methylphenyl)-3-tert-butylsulfinylpropanamide
CID 61304225

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide?
The IUPAC name of N-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide (CID 113373810) is N-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide.
What is the SMILES notation for N-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide?
The canonical SMILES for N-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide is Cc1c(N)cccc1NC(=O)CCSC(C)CO.
What is the InChIKey of N-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide?
The InChIKey is NUUWUFXIYQSQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9(8-16)18-7-6-13(17)15-12-5-3-4-11(14)10(12)2/h3-5,9,16H,6-8,14H2,1-2H3,(H,15,17).
What are the key properties of N-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide?
N-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide has a molecular weight of 268.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylphenyl)-3-(1-hydroxypropan-2-ylsulfanyl)propanamide is sourced from PubChem (CID 113373810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).