3-(4-hydroxy-4-methylazepan-1-yl)propanethioamide

C10H20N2OS — CID 107404659

IUPAC3-(4-hydroxy-4-methylazepan-1-yl)propanethioamide
SMILESCC1(O)CCCN(CCC(N)=S)CC1
InChIInChI=1S/C10H20N2OS/c1-10(13)4-2-6-12(8-5-10)7-3-9(11)14/h13H,2-8H2,1H3,(H2,11,14)
InChIKeyFWIBQPDFLUWJQA-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.90
Rot. Bonds3

About 3-(4-hydroxy-4-methylazepan-1-yl)propanethioamide

3-(4-hydroxy-4-methylazepan-1-yl)propanethioamide (PubChem CID 107404659) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-(4-hydroxy-4-methylazepan-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(4-hydroxy-4-methylazepan-1-yl)propanethioamide
PubChem CID107404659
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name3-(4-hydroxy-4-methylazepan-1-yl)propanethioamide
SMILESCC1(O)CCCN(CCC(N)=S)CC1
InChIInChI=1S/C10H20N2OS/c1-10(13)4-2-6-12(8-5-10)7-3-9(11)14/h13H,2-8H2,1H3,(H2,11,14)
InChIKeyFWIBQPDFLUWJQA-UHFFFAOYSA-N
XLogP0.90
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.90
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

3,3,3-Trifluoro-2-[(4-hydroxy-4-methylazepan-1-yl)methyl]propanethioamide
CID 107404665
3-[4-Hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide
CID 112737656
4-(2-Aminoethyl)-1-propylazepan-4-ol
CID 79124837
4-(2-Aminoethyl)-1-ethylazepan-4-ol
CID 79125241
4-(2-Aminoethyl)-1-methylazepan-4-ol
CID 79125789
1-Methyl-4-[2-(methylamino)ethyl]azepan-4-ol
CID 83907050
4-[2-(Dimethylamino)ethyl]azepan-4-ol
CID 84050933
1-(5-Aminopentyl)-4-methylazepan-4-ol
CID 107403958
1-(4-Aminobutan-2-yl)-4-methylazepan-4-ol
CID 107403973
1-(3-Aminopropyl)-4-methylazepan-4-ol
CID 107403986
1-(1-Aminopentan-3-yl)-4-methylazepan-4-ol
CID 107403987
1-(4-Aminobutyl)-4-methylazepan-4-ol
CID 107403988

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4-methylazepan-1-yl)propanethioamide?
The IUPAC name of 3-(4-hydroxy-4-methylazepan-1-yl)propanethioamide (CID 107404659) is 3-(4-hydroxy-4-methylazepan-1-yl)propanethioamide.
What is the SMILES notation for 3-(4-hydroxy-4-methylazepan-1-yl)propanethioamide?
The canonical SMILES for 3-(4-hydroxy-4-methylazepan-1-yl)propanethioamide is CC1(O)CCCN(CCC(N)=S)CC1.
What is the InChIKey of 3-(4-hydroxy-4-methylazepan-1-yl)propanethioamide?
The InChIKey is FWIBQPDFLUWJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-10(13)4-2-6-12(8-5-10)7-3-9(11)14/h13H,2-8H2,1H3,(H2,11,14).
What are the key properties of 3-(4-hydroxy-4-methylazepan-1-yl)propanethioamide?
3-(4-hydroxy-4-methylazepan-1-yl)propanethioamide has a molecular weight of 216.35 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4-methylazepan-1-yl)propanethioamide is sourced from PubChem (CID 107404659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).