N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride

C13H21ClN2OS — CID 119430704

IUPACN-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride
SMILESCNCCCNC(=O)CSc1ccccc1C.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-11-6-3-4-7-12(11)17-10-13(16)15-9-5-8-14-2;/h3-4,6-7,14H,5,8-10H2,1-2H3,(H,15,16);1H
InChIKeyOWIHEPAQBUCUAK-UHFFFAOYSA-N
MW288.84 g/mol
LogP2.23
Rot. Bonds7

About N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride

N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride (PubChem CID 119430704) has the molecular formula C13H21ClN2OS and a molecular weight of 288.84 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride
PubChem CID119430704
Molecular FormulaC13H21ClN2OS
Molecular Weight288.84 g/mol
Exact Mass288.11
IUPAC NameN-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride
SMILESCNCCCNC(=O)CSc1ccccc1C.Cl
InChIInChI=1S/C13H20N2OS.ClH/c1-11-6-3-4-7-12(11)17-10-13(16)15-9-5-8-14-2;/h3-4,6-7,14H,5,8-10H2,1-2H3,(H,15,16);1H
InChIKeyOWIHEPAQBUCUAK-UHFFFAOYSA-N
XLogP2.23
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.84
LogP ≤ 52.23
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

6-[[2-(2-methylphenyl)sulfanylacetyl]amino]hexanoic acid
CID 43091712
2-(8-chloronaphthalen-1-yl)sulfanyl-N-[3-(methylamino)propyl]acetamide
CID 119430016
N-[(2-methylphenyl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 9104654
N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride
CID 119430064
2-(2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618800
N-butyl-2-(2-hydroxyphenyl)sulfanylacetamide
CID 62028199
2-(2-methylphenyl)sulfanyl-N-[(2S)-2-phenylpropyl]acetamide
CID 9302261
1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311981
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 7613570
N-(3-amino-2-methylpropyl)-2-(2-methylphenyl)sulfanylacetamide
CID 119995100
2-(2-methylphenyl)sulfanyl-N-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]acetamide
CID 55865445
N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methylphenyl)sulfanylacetamide
CID 113462669

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride?
The IUPAC name of N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride (CID 119430704) is N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride.
What is the SMILES notation for N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride?
The canonical SMILES for N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride is CNCCCNC(=O)CSc1ccccc1C.Cl.
What is the InChIKey of N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride?
The InChIKey is OWIHEPAQBUCUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS.ClH/c1-11-6-3-4-7-12(11)17-10-13(16)15-9-5-8-14-2;/h3-4,6-7,14H,5,8-10H2,1-2H3,(H,15,16);1H.
What are the key properties of N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride?
N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride has a molecular weight of 288.84 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)propyl]-2-(2-methylphenyl)sulfanylacetamide;hydrochloride is sourced from PubChem (CID 119430704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).