3,3,3-trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide

C11H19F3N2OS — CID 107404665

IUPAC3,3,3-trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide
SMILESCC1(O)CCCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2OS/c1-10(17)3-2-5-16(6-4-10)7-8(9(15)18)11(12,13)14/h8,17H,2-7H2,1H3,(H2,15,18)
InChIKeyFUNHYAHALDNWIT-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.69
Rot. Bonds3

About 3,3,3-trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide (PubChem CID 107404665) has the molecular formula C11H19F3N2OS and a molecular weight of 284.35 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide
PubChem CID107404665
Molecular FormulaC11H19F3N2OS
Molecular Weight284.35 g/mol
Exact Mass284.12
IUPAC Name3,3,3-trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide
SMILESCC1(O)CCCN(CC(C(N)=S)C(F)(F)F)CC1
InChIInChI=1S/C11H19F3N2OS/c1-10(17)3-2-5-16(6-4-10)7-8(9(15)18)11(12,13)14/h8,17H,2-7H2,1H3,(H2,15,18)
InChIKeyFUNHYAHALDNWIT-UHFFFAOYSA-N
XLogP1.69
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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'}

Analyze 3,3,3-trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide with MolForge

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Related Compounds

1-(4-Amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol
CID 107403982
1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-4-methylazepan-4-ol
CID 107403994
3-[4-Hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide
CID 112737656
1-(4-Aminobutan-2-yl)-4-(trifluoromethyl)azepan-4-ol
CID 112737663
3-(4-Hydroxy-4-methylazepan-1-yl)propanethioamide
CID 107404659
5-(4-Hydroxy-4-methylazepan-1-yl)pentanethioamide
CID 107404668
3-(4-Hydroxy-4-methylazepan-1-yl)pentanethioamide
CID 107404669
3-(4-Hydroxy-4-methylazepan-1-yl)butanethioamide
CID 107404672
3-(4-Hydroxy-4-methylazepan-1-yl)-2-methylpropanethioamide
CID 107404673
4-(4-Hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanethioamide
CID 107404676
2-(4-Hydroxy-4-methylazepan-1-yl)ethanethioamide
CID 107404679
4-(4-Hydroxy-4-methylazepan-1-yl)butanethioamide
CID 107404680

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide (CID 107404665) is 3,3,3-trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide is CC1(O)CCCN(CC(C(N)=S)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide?
The InChIKey is FUNHYAHALDNWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2OS/c1-10(17)3-2-5-16(6-4-10)7-8(9(15)18)11(12,13)14/h8,17H,2-7H2,1H3,(H2,15,18).
What are the key properties of 3,3,3-trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide has a molecular weight of 284.35 g/mol, XLogP of 1.69, 3 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-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide is sourced from PubChem (CID 107404665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).