2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide

C11H22N2OS — CID 79381058

IUPAC2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide
SMILESCN(CC(C)(C)O)CC1(CC(N)=S)CC1
InChIInChI=1S/C11H22N2OS/c1-10(2,14)7-13(3)8-11(4-5-11)6-9(12)15/h14H,4-8H2,1-3H3,(H2,12,15)
InChIKeyHATFFVOIJMWOFT-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.15
Rot. Bonds6

About 2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide

2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide (PubChem CID 79381058) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide
PubChem CID79381058
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide
SMILESCN(CC(C)(C)O)CC1(CC(N)=S)CC1
InChIInChI=1S/C11H22N2OS/c1-10(2,14)7-13(3)8-11(4-5-11)6-9(12)15/h14H,4-8H2,1-3H3,(H2,12,15)
InChIKeyHATFFVOIJMWOFT-UHFFFAOYSA-N
XLogP1.15
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.15
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-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide (CID 79381058) is 2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide is CN(CC(C)(C)O)CC1(CC(N)=S)CC1.
What is the InChIKey of 2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide?
The InChIKey is HATFFVOIJMWOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-10(2,14)7-13(3)8-11(4-5-11)6-9(12)15/h14H,4-8H2,1-3H3,(H2,12,15).
What are the key properties of 2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide?
2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide has a molecular weight of 230.38 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 79381058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).