4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide

C12H22N2OS — CID 65284670

IUPAC4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide
SMILESCC1(C)CCC(=O)N(CCCC(N)=S)CC1
InChIInChI=1S/C12H22N2OS/c1-12(2)6-5-11(15)14(9-7-12)8-3-4-10(13)16/h3-9H2,1-2H3,(H2,13,16)
InChIKeyZPUHNOLWAFQOMY-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.09
Rot. Bonds4

About 4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide

4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide (PubChem CID 65284670) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide.

Molecular Properties

Compound Name4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide
PubChem CID65284670
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide
SMILESCC1(C)CCC(=O)N(CCCC(N)=S)CC1
InChIInChI=1S/C12H22N2OS/c1-12(2)6-5-11(15)14(9-7-12)8-3-4-10(13)16/h3-9H2,1-2H3,(H2,13,16)
InChIKeyZPUHNOLWAFQOMY-UHFFFAOYSA-N
XLogP2.09
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide?
The IUPAC name of 4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide (CID 65284670) is 4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide.
What is the SMILES notation for 4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide?
The canonical SMILES for 4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide is CC1(C)CCC(=O)N(CCCC(N)=S)CC1.
What is the InChIKey of 4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide?
The InChIKey is ZPUHNOLWAFQOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-12(2)6-5-11(15)14(9-7-12)8-3-4-10(13)16/h3-9H2,1-2H3,(H2,13,16).
What are the key properties of 4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide?
4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide has a molecular weight of 242.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide is sourced from PubChem (CID 65284670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).