N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide

C14H22N2OS — CID 119432009

IUPACN-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
SMILESCNCCCNC(=O)CSCc1cccc(C)c1
InChIInChI=1S/C14H22N2OS/c1-12-5-3-6-13(9-12)10-18-11-14(17)16-8-4-7-15-2/h3,5-6,9,15H,4,7-8,10-11H2,1-2H3,(H,16,17)
InChIKeyLONABOSYXMKBOA-UHFFFAOYSA-N
MW266.41 g/mol
LogP1.95
Rot. Bonds8

About N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide

N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide (PubChem CID 119432009) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
PubChem CID119432009
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC NameN-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
SMILESCNCCCNC(=O)CSCc1cccc(C)c1
InChIInChI=1S/C14H22N2OS/c1-12-5-3-6-13(9-12)10-18-11-14(17)16-8-4-7-15-2/h3,5-6,9,15H,4,7-8,10-11H2,1-2H3,(H,16,17)
InChIKeyLONABOSYXMKBOA-UHFFFAOYSA-N
XLogP1.95
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.95
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-5-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]pentanoic acid
CID 167866436
2-[(3-methylphenyl)methylsulfanyl]-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 86929058
2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 80538249
(2S)-2-hydroxy-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 107834203
2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2972921
2-[(3-methylphenyl)methylsulfanyl]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]acetamide
CID 64548279
N-(3,3-difluoro-2-hydroxypropyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 103769975
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 47099586
3-hydroxy-3-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 66001920
2-[(3-bromophenyl)methylsulfanyl]-N-butylacetamide
CID 84603000

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide (CID 119432009) is N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide is CNCCCNC(=O)CSCc1cccc(C)c1.
What is the InChIKey of N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
The InChIKey is LONABOSYXMKBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-12-5-3-6-13(9-12)10-18-11-14(17)16-8-4-7-15-2/h3,5-6,9,15H,4,7-8,10-11H2,1-2H3,(H,16,17).
What are the key properties of N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide?
N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide has a molecular weight of 266.41 g/mol, XLogP of 1.95, 8 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-[(3-methylphenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 119432009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).