2-(4,4-dimethylazepane-1-carbonyl)butanethioamide

C13H24N2OS — CID 65280962

IUPAC2-(4,4-dimethylazepane-1-carbonyl)butanethioamide
SMILESCCC(C(=O)N1CCCC(C)(C)CC1)C(N)=S
InChIInChI=1S/C13H24N2OS/c1-4-10(11(14)17)12(16)15-8-5-6-13(2,3)7-9-15/h10H,4-9H2,1-3H3,(H2,14,17)
InChIKeyAOMRUTYTSVTTJX-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.34
Rot. Bonds3

About 2-(4,4-dimethylazepane-1-carbonyl)butanethioamide

2-(4,4-dimethylazepane-1-carbonyl)butanethioamide (PubChem CID 65280962) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 2-(4,4-dimethylazepane-1-carbonyl)butanethioamide.

Molecular Properties

Compound Name2-(4,4-dimethylazepane-1-carbonyl)butanethioamide
PubChem CID65280962
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name2-(4,4-dimethylazepane-1-carbonyl)butanethioamide
SMILESCCC(C(=O)N1CCCC(C)(C)CC1)C(N)=S
InChIInChI=1S/C13H24N2OS/c1-4-10(11(14)17)12(16)15-8-5-6-13(2,3)7-9-15/h10H,4-9H2,1-3H3,(H2,14,17)
InChIKeyAOMRUTYTSVTTJX-UHFFFAOYSA-N
XLogP2.34
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide
CID 103495625
2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide
CID 114237249
2-(aminomethyl)-1-(4,4-dimethylazepan-1-yl)pentan-1-one
CID 65281608
(2S)-2-amino-1-(4,4-dimethylazepan-1-yl)-4-methylpentan-1-one
CID 65281035
2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide
CID 112625450
2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide
CID 63514286
1-(4,4-dimethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119803717
4-(4,4-dimethylazepane-1-carbonyl)oxane-4-carbothioamide
CID 65281063
2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide
CID 55215265
2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide
CID 62230666
4,4-dimethyl-N-propan-2-ylazepane-1-carboxamide
CID 115660921
2-(4-ethyl-4-methylpiperidine-1-carbonyl)-3-methylbutanethioamide
CID 63161688

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylazepane-1-carbonyl)butanethioamide?
The IUPAC name of 2-(4,4-dimethylazepane-1-carbonyl)butanethioamide (CID 65280962) is 2-(4,4-dimethylazepane-1-carbonyl)butanethioamide.
What is the SMILES notation for 2-(4,4-dimethylazepane-1-carbonyl)butanethioamide?
The canonical SMILES for 2-(4,4-dimethylazepane-1-carbonyl)butanethioamide is CCC(C(=O)N1CCCC(C)(C)CC1)C(N)=S.
What is the InChIKey of 2-(4,4-dimethylazepane-1-carbonyl)butanethioamide?
The InChIKey is AOMRUTYTSVTTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-4-10(11(14)17)12(16)15-8-5-6-13(2,3)7-9-15/h10H,4-9H2,1-3H3,(H2,14,17).
What are the key properties of 2-(4,4-dimethylazepane-1-carbonyl)butanethioamide?
2-(4,4-dimethylazepane-1-carbonyl)butanethioamide has a molecular weight of 256.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylazepane-1-carbonyl)butanethioamide is sourced from PubChem (CID 65280962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).