2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride

C12H18ClFN2OS — CID 119268290

IUPAC2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride
SMILESCC(N)C(=O)NCCCSc1ccc(F)cc1.Cl
InChIInChI=1S/C12H17FN2OS.ClH/c1-9(14)12(16)15-7-2-8-17-11-5-3-10(13)4-6-11;/h3-6,9H,2,7-8,14H2,1H3,(H,15,16);1H
InChIKeyKPQDTQNHYOWMNY-UHFFFAOYSA-N
MW292.81 g/mol
LogP2.19
Rot. Bonds6

About 2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride

2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride (PubChem CID 119268290) has the molecular formula C12H18ClFN2OS and a molecular weight of 292.81 g/mol. Its IUPAC name is 2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride
PubChem CID119268290
Molecular FormulaC12H18ClFN2OS
Molecular Weight292.81 g/mol
Exact Mass292.08
IUPAC Name2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride
SMILESCC(N)C(=O)NCCCSc1ccc(F)cc1.Cl
InChIInChI=1S/C12H17FN2OS.ClH/c1-9(14)12(16)15-7-2-8-17-11-5-3-10(13)4-6-11;/h3-6,9H,2,7-8,14H2,1H3,(H,15,16);1H
InChIKeyKPQDTQNHYOWMNY-UHFFFAOYSA-N
XLogP2.19
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(2-phenylsulfanylethyl)propanamide;hydrochloride
CID 119272241
2-(4-acetamidophenyl)sulfanyl-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide
CID 55834214
2-amino-N-[2-(4-chlorophenyl)sulfanylethyl]propanamide
CID 119272218
4-N-[3-(4-fluorophenyl)sulfanylpropyl]benzene-1,4-dicarboxamide
CID 30860863
1-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]cyclopentane-1-carboxamide
CID 119268295
(2S)-2-amino-N-[2-(4-fluorophenoxy)ethyl]propanamide
CID 82679348
N-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]-4-fluorobenzamide
CID 119299559
2-(aminomethyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119683965
N-[3-(4-fluorophenyl)sulfanylpropyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55821516
N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119683967
2-amino-N-[3-(2,4-difluorophenoxy)propyl]propanamide
CID 112509123
N-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(3-methoxyphenyl)methoxy]propanamide
CID 55686840

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride?
The IUPAC name of 2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride (CID 119268290) is 2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride is CC(N)C(=O)NCCCSc1ccc(F)cc1.Cl.
What is the InChIKey of 2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride?
The InChIKey is KPQDTQNHYOWMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS.ClH/c1-9(14)12(16)15-7-2-8-17-11-5-3-10(13)4-6-11;/h3-6,9H,2,7-8,14H2,1H3,(H,15,16);1H.
What are the key properties of 2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride?
2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride has a molecular weight of 292.81 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride is sourced from PubChem (CID 119268290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).