2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide

C8H18N2OS — CID 79355473

IUPAC2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide
SMILESCN(CCC(C)(C)O)CC(N)=S
InChIInChI=1S/C8H18N2OS/c1-8(2,11)4-5-10(3)6-7(9)12/h11H,4-6H2,1-3H3,(H2,9,12)
InChIKeyJLJMFLAKIHSKAR-UHFFFAOYSA-N
MW190.31 g/mol
LogP0.37
Rot. Bonds5

About 2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide

2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide (PubChem CID 79355473) has the molecular formula C8H18N2OS and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide
PubChem CID79355473
Molecular FormulaC8H18N2OS
Molecular Weight190.31 g/mol
Exact Mass190.11
IUPAC Name2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide
SMILESCN(CCC(C)(C)O)CC(N)=S
InChIInChI=1S/C8H18N2OS/c1-8(2,11)4-5-10(3)6-7(9)12/h11H,4-6H2,1-3H3,(H2,9,12)
InChIKeyJLJMFLAKIHSKAR-UHFFFAOYSA-N
XLogP0.37
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide?
The IUPAC name of 2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide (CID 79355473) is 2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide.
What is the SMILES notation for 2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide?
The canonical SMILES for 2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide is CN(CCC(C)(C)O)CC(N)=S.
What is the InChIKey of 2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide?
The InChIKey is JLJMFLAKIHSKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS/c1-8(2,11)4-5-10(3)6-7(9)12/h11H,4-6H2,1-3H3,(H2,9,12).
What are the key properties of 2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide?
2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide has a molecular weight of 190.31 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-3-methylbutyl)-methylamino]ethanethioamide is sourced from PubChem (CID 79355473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).