4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanethioamide

C13H26N2OS — CID 107404676

IUPAC4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanethioamide
SMILESCC1(O)CCCN(CCC(C)(C)C(N)=S)CC1
InChIInChI=1S/C13H26N2OS/c1-12(2,11(14)17)6-9-15-8-4-5-13(3,16)7-10-15/h16H,4-10H2,1-3H3,(H2,14,17)
InChIKeyISGSCEAETFWJEU-UHFFFAOYSA-N
MW258.43 g/mol
LogP1.93
Rot. Bonds4

About 4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanethioamide

4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanethioamide (PubChem CID 107404676) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanethioamide
PubChem CID107404676
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanethioamide
SMILESCC1(O)CCCN(CCC(C)(C)C(N)=S)CC1
InChIInChI=1S/C13H26N2OS/c1-12(2,11(14)17)6-9-15-8-4-5-13(3,16)7-10-15/h16H,4-10H2,1-3H3,(H2,14,17)
InChIKeyISGSCEAETFWJEU-UHFFFAOYSA-N
XLogP1.93
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 51.93
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)-2,2-dimethylbutanethioamide?
The IUPAC name of 4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanethioamide (CID 107404676) is 4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanethioamide is CC1(O)CCCN(CCC(C)(C)C(N)=S)CC1.
What is the InChIKey of 4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanethioamide?
The InChIKey is ISGSCEAETFWJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-12(2,11(14)17)6-9-15-8-4-5-13(3,16)7-10-15/h16H,4-10H2,1-3H3,(H2,14,17).
What are the key properties of 4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanethioamide?
4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanethioamide has a molecular weight of 258.43 g/mol, XLogP of 1.93, 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)-2,2-dimethylbutanethioamide is sourced from PubChem (CID 107404676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).