N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide

C13H19FN2O2S — CID 66105977

IUPACN-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
SMILESCC(CO)CSC(C)C(=O)Nc1cc(N)ccc1F
InChIInChI=1S/C13H19FN2O2S/c1-8(6-17)7-19-9(2)13(18)16-12-5-10(15)3-4-11(12)14/h3-5,8-9,17H,6-7,15H2,1-2H3,(H,16,18)
InChIKeyYHQVGNMTOHLEDZ-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.10
Rot. Bonds6

About N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide

N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide (PubChem CID 66105977) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
PubChem CID66105977
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC NameN-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
SMILESCC(CO)CSC(C)C(=O)Nc1cc(N)ccc1F
InChIInChI=1S/C13H19FN2O2S/c1-8(6-17)7-19-9(2)13(18)16-12-5-10(15)3-4-11(12)14/h3-5,8-9,17H,6-7,15H2,1-2H3,(H,16,18)
InChIKeyYHQVGNMTOHLEDZ-UHFFFAOYSA-N
XLogP2.10
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.10
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-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
CID 79682042
(2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide
CID 95968650
N-(2-amino-4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66103984
N-(4-amino-2-methoxyphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66104221
N-(5-amino-2-fluorophenyl)-2-methylsulfanylpropanamide
CID 61024784
N-(2,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 111463782
N-(5-amino-2-fluorophenyl)-2-benzylsulfanylpropanamide
CID 43098969
N-(5-amino-2-fluorophenyl)-2-(2-methoxyethylsulfanyl)propanamide
CID 43382522
(2S)-N-(5-fluoro-2-methylphenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide
CID 96566270
N-(5-amino-2-fluorophenyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 61242685
N-(5-amino-2-fluorophenyl)-2-butoxypropanamide
CID 43267510
N-(5-amino-2-fluorophenyl)-2-propoxypropanamide
CID 43247874

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
The IUPAC name of N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide (CID 66105977) is N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide.
What is the SMILES notation for N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
The canonical SMILES for N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide is CC(CO)CSC(C)C(=O)Nc1cc(N)ccc1F.
What is the InChIKey of N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
The InChIKey is YHQVGNMTOHLEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-8(6-17)7-19-9(2)13(18)16-12-5-10(15)3-4-11(12)14/h3-5,8-9,17H,6-7,15H2,1-2H3,(H,16,18).
What are the key properties of N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide?
N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide has a molecular weight of 286.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide is sourced from PubChem (CID 66105977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).