2-(4-hydroxy-4-methylazepan-1-yl)ethanethioamide

C9H18N2OS — CID 107404679

IUPAC2-(4-hydroxy-4-methylazepan-1-yl)ethanethioamide
SMILESCC1(O)CCCN(CC(N)=S)CC1
InChIInChI=1S/C9H18N2OS/c1-9(12)3-2-5-11(6-4-9)7-8(10)13/h12H,2-7H2,1H3,(H2,10,13)
InChIKeyZARGGBHDPHOTSN-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.51
Rot. Bonds2

About 2-(4-hydroxy-4-methylazepan-1-yl)ethanethioamide

2-(4-hydroxy-4-methylazepan-1-yl)ethanethioamide (PubChem CID 107404679) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylazepan-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylazepan-1-yl)ethanethioamide
PubChem CID107404679
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-(4-hydroxy-4-methylazepan-1-yl)ethanethioamide
SMILESCC1(O)CCCN(CC(N)=S)CC1
InChIInChI=1S/C9H18N2OS/c1-9(12)3-2-5-11(6-4-9)7-8(10)13/h12H,2-7H2,1H3,(H2,10,13)
InChIKeyZARGGBHDPHOTSN-UHFFFAOYSA-N
XLogP0.51
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.51
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-(4-hydroxy-4-methylazepan-1-yl)ethanethioamide?
The IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)ethanethioamide (CID 107404679) is 2-(4-hydroxy-4-methylazepan-1-yl)ethanethioamide.
What is the SMILES notation for 2-(4-hydroxy-4-methylazepan-1-yl)ethanethioamide?
The canonical SMILES for 2-(4-hydroxy-4-methylazepan-1-yl)ethanethioamide is CC1(O)CCCN(CC(N)=S)CC1.
What is the InChIKey of 2-(4-hydroxy-4-methylazepan-1-yl)ethanethioamide?
The InChIKey is ZARGGBHDPHOTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-9(12)3-2-5-11(6-4-9)7-8(10)13/h12H,2-7H2,1H3,(H2,10,13).
What are the key properties of 2-(4-hydroxy-4-methylazepan-1-yl)ethanethioamide?
2-(4-hydroxy-4-methylazepan-1-yl)ethanethioamide has a molecular weight of 202.32 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylazepan-1-yl)ethanethioamide is sourced from PubChem (CID 107404679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).