N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride

C12H18Cl2N2OS — CID 120505086

IUPACN-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)CCSc1ccccc1Cl.Cl
InChIInChI=1S/C12H17ClN2OS.ClH/c1-9(8-14)15-12(16)6-7-17-11-5-3-2-4-10(11)13;/h2-5,9H,6-8,14H2,1H3,(H,15,16);1H/t9-;/m0./s1
InChIKeyXOHAHTVITWKNQS-FVGYRXGTSA-N
MW309.26 g/mol
LogP2.71
Rot. Bonds6

About N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride (PubChem CID 120505086) has the molecular formula C12H18Cl2N2OS and a molecular weight of 309.26 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride
PubChem CID120505086
Molecular FormulaC12H18Cl2N2OS
Molecular Weight309.26 g/mol
Exact Mass308.05
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride
SMILESC[C@@H](CN)NC(=O)CCSc1ccccc1Cl.Cl
InChIInChI=1S/C12H17ClN2OS.ClH/c1-9(8-14)15-12(16)6-7-17-11-5-3-2-4-10(11)13;/h2-5,9H,6-8,14H2,1H3,(H,15,16);1H/t9-;/m0./s1
InChIKeyXOHAHTVITWKNQS-FVGYRXGTSA-N
XLogP2.71
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 94336047
N-[(2S)-1-aminopropan-2-yl]-2-(2-chlorophenyl)sulfanylacetamide;hydrochloride
CID 120507413
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 61137724
(2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
CID 104964640
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
CID 43238727
3-(2-chlorophenyl)sulfanyl-N-methoxypropanamide
CID 60700895
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 43238535
N-(1-aminopropan-2-yl)-3-(2-chlorophenyl)propanamide
CID 110833172
3-(2-chlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)propanamide
CID 43390274
N'-[3-(2-chlorophenyl)sulfanylpropanoyl]-2-methylpropanehydrazide
CID 78786049
N-butan-2-yl-2-(2-chlorophenyl)sulfanylacetamide
CID 60624641
3-(2-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]propanamide;hydrochloride
CID 119500451

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride (CID 120505086) is N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride is C[C@@H](CN)NC(=O)CCSc1ccccc1Cl.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride?
The InChIKey is XOHAHTVITWKNQS-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H17ClN2OS.ClH/c1-9(8-14)15-12(16)6-7-17-11-5-3-2-4-10(11)13;/h2-5,9H,6-8,14H2,1H3,(H,15,16);1H/t9-;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride has a molecular weight of 309.26 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride is sourced from PubChem (CID 120505086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).