3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide

C11H19F3N2OS — CID 103368837

IUPAC3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide
SMILESNC(=S)C(CN1CCCCCC1CO)C(F)(F)F
InChIInChI=1S/C11H19F3N2OS/c12-11(13,14)9(10(15)18)6-16-5-3-1-2-4-8(16)7-17/h8-9,17H,1-7H2,(H2,15,18)
InChIKeyWXZCSYJMQLCWSD-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.69
Rot. Bonds4

About 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide

3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide (PubChem CID 103368837) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide
PubChem CID103368837
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide
SMILESNC(=S)C(CN1CCCCCC1CO)C(F)(F)F
InChIInChI=1S/C11H19F3N2OS/c12-11(13,14)9(10(15)18)6-16-5-3-1-2-4-8(16)7-17/h8-9,17H,1-7H2,(H2,15,18)
InChIKeyWXZCSYJMQLCWSD-UHFFFAOYSA-N
XLogP1.69
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]azepan-2-yl]methanol
CID 103366473
3,3,3-Trifluoro-2-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]propanethioamide
CID 103368500
3,3,3-Trifluoro-2-[[2-(hydroxymethyl)piperidin-1-yl]methyl]propanethioamide
CID 103368569
3,3,3-Trifluoro-2-[[2-(3-hydroxypropyl)pyrrolidin-1-yl]methyl]propanethioamide
CID 103368689
[1-(4-Amino-1,1,1-trifluorobutan-2-yl)azepan-2-yl]methanol
CID 116634298
5-[2-(Hydroxymethyl)azepan-1-yl]pentanethioamide
CID 116634855
3-[2-(Hydroxymethyl)azepan-1-yl]propanethioamide
CID 116634860
3-[2-(Hydroxymethyl)azepan-1-yl]pentanethioamide
CID 116634861
3-[2-(Hydroxymethyl)azepan-1-yl]butanethioamide
CID 116634873
4-[2-(Hydroxymethyl)azepan-1-yl]butanethioamide
CID 116634876
3-[2-(Hydroxymethyl)azepan-1-yl]-2-methylpropanethioamide
CID 116634877
2-[2-(Hydroxymethyl)azepan-1-yl]ethanethioamide
CID 116634880

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide (CID 103368837) is 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide is NC(=S)C(CN1CCCCCC1CO)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide?
The InChIKey is WXZCSYJMQLCWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c12-11(13,14)9(10(15)18)6-16-5-3-1-2-4-8(16)7-17/h8-9,17H,1-7H2,(H2,15,18).
What are the key properties of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide?
3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide has a molecular weight of 284.35 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepan-1-yl]methyl]propanethioamide is sourced from PubChem (CID 103368837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).