2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide

C11H20N2O2S — CID 114292257

IUPAC2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide
SMILESCCC(C)(C(=O)N1CCCOCC1)C(N)=S
InChIInChI=1S/C11H20N2O2S/c1-3-11(2,9(12)16)10(14)13-5-4-7-15-8-6-13/h3-8H2,1-2H3,(H2,12,16)
InChIKeyPPHHQNRRKQPWJD-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.94
Rot. Bonds3

About 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide

2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide (PubChem CID 114292257) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide.

Molecular Properties

Compound Name2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide
PubChem CID114292257
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide
SMILESCCC(C)(C(=O)N1CCCOCC1)C(N)=S
InChIInChI=1S/C11H20N2O2S/c1-3-11(2,9(12)16)10(14)13-5-4-7-15-8-6-13/h3-8H2,1-2H3,(H2,12,16)
InChIKeyPPHHQNRRKQPWJD-UHFFFAOYSA-N
XLogP0.94
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.94
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

2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide
CID 113270456
2-methyl-2-(1-oxo-1,4-thiazinane-4-carbonyl)butanethioamide
CID 114292103
2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
CID 114291464
2-methyl-2-(4-propylpiperidine-1-carbonyl)butanethioamide
CID 113270623
ethyl 1,4-oxazepane-4-carboxylate
CID 62066456
4-(2-carbamothioyl-2-methylbutanoyl)morpholine-3-carboxamide
CID 83101865
3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one
CID 63663845
2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide
CID 114292277
3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one
CID 58395315
2-methyl-2-(3-oxopiperazine-1-carbonyl)butanethioamide
CID 114291850
2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide
CID 114292403
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-methylbutanethioamide
CID 102726414

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide?
The IUPAC name of 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide (CID 114292257) is 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide.
What is the SMILES notation for 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide?
The canonical SMILES for 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide is CCC(C)(C(=O)N1CCCOCC1)C(N)=S.
What is the InChIKey of 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide?
The InChIKey is PPHHQNRRKQPWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-3-11(2,9(12)16)10(14)13-5-4-7-15-8-6-13/h3-8H2,1-2H3,(H2,12,16).
What are the key properties of 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide?
2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide has a molecular weight of 244.36 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide is sourced from PubChem (CID 114292257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).