4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide

C15H26N2O2S — CID 65281063

IUPAC4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide
SMILESCC1(C)CCCN(C(=O)C2(C(N)=S)CCOCC2)CC1
InChIInChI=1S/C15H26N2O2S/c1-14(2)4-3-8-17(9-5-14)13(18)15(12(16)20)6-10-19-11-7-15/h3-11H2,1-2H3,(H2,16,20)
InChIKeyVLAGUJKNRPOVNM-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.11
Rot. Bonds2

About 4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide

4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide (PubChem CID 65281063) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide.

Molecular Properties

Compound Name4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide
PubChem CID65281063
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide
SMILESCC1(C)CCCN(C(=O)C2(C(N)=S)CCOCC2)CC1
InChIInChI=1S/C15H26N2O2S/c1-14(2)4-3-8-17(9-5-14)13(18)15(12(16)20)6-10-19-11-7-15/h3-11H2,1-2H3,(H2,16,20)
InChIKeyVLAGUJKNRPOVNM-UHFFFAOYSA-N
XLogP2.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxypiperidine-1-carbonyl)oxane-4-carbothioamide
CID 102957868
4-(4-methylsulfonylpiperazine-1-carbonyl)oxane-4-carbothioamide
CID 63004555
1-(azetidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 126980533
1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclopropane-1-carboximidamide
CID 80594068
1-(4,4-dimethylazepane-1-carbonyl)-N'-hydroxycyclobutane-1-carboximidamide
CID 80593908
(4,4-dimethylazepan-1-yl)-morpholin-4-ylmethanone
CID 113246114
4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]oxane-4-carbothioamide
CID 104958745
4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]oxane-4-carbothioamide
CID 104967489
1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide
CID 80590481
4-(azetidine-1-carbonyl)oxane-4-carboxylic acid
CID 164660114
(1-aminocyclopentyl)-(4,4-dimethylazepan-1-yl)methanone;hydrochloride
CID 119335089
1-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide
CID 103356137

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide?
The IUPAC name of 4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide (CID 65281063) is 4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide.
What is the SMILES notation for 4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide?
The canonical SMILES for 4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide is CC1(C)CCCN(C(=O)C2(C(N)=S)CCOCC2)CC1.
What is the InChIKey of 4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide?
The InChIKey is VLAGUJKNRPOVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-14(2)4-3-8-17(9-5-14)13(18)15(12(16)20)6-10-19-11-7-15/h3-11H2,1-2H3,(H2,16,20).
What are the key properties of 4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide?
4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide has a molecular weight of 298.45 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide is sourced from PubChem (CID 65281063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).