N-[3-(2-aminoethylsulfanyl)propyl]-N-methylacetamide

C8H18N2OS — CID 59843726

IUPACN-[3-(2-aminoethylsulfanyl)propyl]-N-methylacetamide
SMILESCC(=O)N(C)CCCSCCN
InChIInChI=1S/C8H18N2OS/c1-8(11)10(2)5-3-6-12-7-4-9/h3-7,9H2,1-2H3
InChIKeyACSUMHDODLOWML-UHFFFAOYSA-N
MW190.31 g/mol
LogP0.55
Rot. Bonds6

About N-[3-(2-aminoethylsulfanyl)propyl]-N-methylacetamide

N-[3-(2-aminoethylsulfanyl)propyl]-N-methylacetamide (PubChem CID 59843726) has the molecular formula C8H18N2OS and a molecular weight of 190.31 g/mol. Its IUPAC name is N-[3-(2-aminoethylsulfanyl)propyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3-(2-aminoethylsulfanyl)propyl]-N-methylacetamide
PubChem CID59843726
Molecular FormulaC8H18N2OS
Molecular Weight190.31 g/mol
Exact Mass190.11
IUPAC NameN-[3-(2-aminoethylsulfanyl)propyl]-N-methylacetamide
SMILESCC(=O)N(C)CCCSCCN
InChIInChI=1S/C8H18N2OS/c1-8(11)10(2)5-3-6-12-7-4-9/h3-7,9H2,1-2H3
InChIKeyACSUMHDODLOWML-UHFFFAOYSA-N
XLogP0.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoethylsulfanyl)propyl]-N-methylacetamide?
The IUPAC name of N-[3-(2-aminoethylsulfanyl)propyl]-N-methylacetamide (CID 59843726) is N-[3-(2-aminoethylsulfanyl)propyl]-N-methylacetamide.
What is the SMILES notation for N-[3-(2-aminoethylsulfanyl)propyl]-N-methylacetamide?
The canonical SMILES for N-[3-(2-aminoethylsulfanyl)propyl]-N-methylacetamide is CC(=O)N(C)CCCSCCN.
What is the InChIKey of N-[3-(2-aminoethylsulfanyl)propyl]-N-methylacetamide?
The InChIKey is ACSUMHDODLOWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS/c1-8(11)10(2)5-3-6-12-7-4-9/h3-7,9H2,1-2H3.
What are the key properties of N-[3-(2-aminoethylsulfanyl)propyl]-N-methylacetamide?
N-[3-(2-aminoethylsulfanyl)propyl]-N-methylacetamide has a molecular weight of 190.31 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethylsulfanyl)propyl]-N-methylacetamide is sourced from PubChem (CID 59843726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).