2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide

C13H20N2OS — CID 66231676

IUPAC2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSCCC(C)N
InChIInChI=1S/C13H20N2OS/c1-10-5-3-4-6-12(10)15-13(16)9-17-8-7-11(2)14/h3-6,11H,7-9,14H2,1-2H3,(H,15,16)
InChIKeyUDXFCCWPTZTDAK-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.40
Rot. Bonds6

About 2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide

2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide (PubChem CID 66231676) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide
PubChem CID66231676
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSCCC(C)N
InChIInChI=1S/C13H20N2OS/c1-10-5-3-4-6-12(10)15-13(16)9-17-8-7-11(2)14/h3-6,11H,7-9,14H2,1-2H3,(H,15,16)
InChIKeyUDXFCCWPTZTDAK-UHFFFAOYSA-N
XLogP2.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.40
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

3-[2-(2-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 24694471
4-[2-(2-methylanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 82182530
2-(3-aminobutylsulfanyl)-N-(2,6-difluorophenyl)acetamide
CID 66232808
2-[2-(diethylamino)ethylsulfanyl]-N-(2-methylphenyl)acetamide;hydrochloride
CID 138396792
3-(3-aminobutylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 66234179
2-(3-aminobutylsulfanyl)-N-(3-iodophenyl)acetamide
CID 66233279
2-[2-[[2-(3-methylbutylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 119218364
4-hydroxy-N-(2-methylphenyl)pentanamide
CID 79017195
2-amino-4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60920196
2-(3-aminobutylsulfanyl)-N-(4-propylphenyl)acetamide
CID 66233973
N-[2-(3-aminobutylsulfanyl)acetyl]-2-chlorobenzamide
CID 66234412
2-(3-aminobutylsulfanyl)-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 66232131

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide (CID 66231676) is 2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSCCC(C)N.
What is the InChIKey of 2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide?
The InChIKey is UDXFCCWPTZTDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-10-5-3-4-6-12(10)15-13(16)9-17-8-7-11(2)14/h3-6,11H,7-9,14H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide?
2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide has a molecular weight of 252.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutylsulfanyl)-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 66231676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).