2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide

C12H26N2OS — CID 66233957

IUPAC2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide
SMILESCC(N)CCSCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C12H26N2OS/c1-9(2)14(10(3)4)12(15)8-16-7-6-11(5)13/h9-11H,6-8,13H2,1-5H3
InChIKeyFNQOAURMHOXIDM-UHFFFAOYSA-N
MW246.42 g/mol
LogP2.10
Rot. Bonds7

About 2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide

2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide (PubChem CID 66233957) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide
PubChem CID66233957
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide
SMILESCC(N)CCSCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C12H26N2OS/c1-9(2)14(10(3)4)12(15)8-16-7-6-11(5)13/h9-11H,6-8,13H2,1-5H3
InChIKeyFNQOAURMHOXIDM-UHFFFAOYSA-N
XLogP2.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 52.10
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 2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide (CID 66233957) is 2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide is CC(N)CCSCC(=O)N(C(C)C)C(C)C.
What is the InChIKey of 2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide?
The InChIKey is FNQOAURMHOXIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-9(2)14(10(3)4)12(15)8-16-7-6-11(5)13/h9-11H,6-8,13H2,1-5H3.
What are the key properties of 2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide?
2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide has a molecular weight of 246.42 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutylsulfanyl)-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 66233957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).