4-(4-hydroxy-4-methylazepan-1-yl)butanethioamide

C11H22N2OS — CID 107404680

IUPAC4-(4-hydroxy-4-methylazepan-1-yl)butanethioamide
SMILESCC1(O)CCCN(CCCC(N)=S)CC1
InChIInChI=1S/C11H22N2OS/c1-11(14)5-3-8-13(9-6-11)7-2-4-10(12)15/h14H,2-9H2,1H3,(H2,12,15)
InChIKeyOMEYRHKFSUODKJ-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.29
Rot. Bonds4

About 4-(4-hydroxy-4-methylazepan-1-yl)butanethioamide

4-(4-hydroxy-4-methylazepan-1-yl)butanethioamide (PubChem CID 107404680) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 4-(4-hydroxy-4-methylazepan-1-yl)butanethioamide.

Molecular Properties

Compound Name4-(4-hydroxy-4-methylazepan-1-yl)butanethioamide
PubChem CID107404680
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name4-(4-hydroxy-4-methylazepan-1-yl)butanethioamide
SMILESCC1(O)CCCN(CCCC(N)=S)CC1
InChIInChI=1S/C11H22N2OS/c1-11(14)5-3-8-13(9-6-11)7-2-4-10(12)15/h14H,2-9H2,1H3,(H2,12,15)
InChIKeyOMEYRHKFSUODKJ-UHFFFAOYSA-N
XLogP1.29
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.29
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 4-(4-hydroxy-4-methylazepan-1-yl)butanethioamide?
The IUPAC name of 4-(4-hydroxy-4-methylazepan-1-yl)butanethioamide (CID 107404680) is 4-(4-hydroxy-4-methylazepan-1-yl)butanethioamide.
What is the SMILES notation for 4-(4-hydroxy-4-methylazepan-1-yl)butanethioamide?
The canonical SMILES for 4-(4-hydroxy-4-methylazepan-1-yl)butanethioamide is CC1(O)CCCN(CCCC(N)=S)CC1.
What is the InChIKey of 4-(4-hydroxy-4-methylazepan-1-yl)butanethioamide?
The InChIKey is OMEYRHKFSUODKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-11(14)5-3-8-13(9-6-11)7-2-4-10(12)15/h14H,2-9H2,1H3,(H2,12,15).
What are the key properties of 4-(4-hydroxy-4-methylazepan-1-yl)butanethioamide?
4-(4-hydroxy-4-methylazepan-1-yl)butanethioamide has a molecular weight of 230.38 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-4-methylazepan-1-yl)butanethioamide is sourced from PubChem (CID 107404680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).