2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide

C14H25N3OS — CID 114292403

IUPAC2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide
SMILESCCC(C)(C(=O)N1CCC2CCC(C1)N2C)C(N)=S
InChIInChI=1S/C14H25N3OS/c1-4-14(2,12(15)19)13(18)17-8-7-10-5-6-11(9-17)16(10)3/h10-11H,4-9H2,1-3H3,(H2,15,19)
InChIKeyHQTIQZLICAJJRZ-UHFFFAOYSA-N
MW283.44 g/mol
LogP1.38
Rot. Bonds3

About 2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide

2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide (PubChem CID 114292403) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide.

Molecular Properties

Compound Name2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide
PubChem CID114292403
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide
SMILESCCC(C)(C(=O)N1CCC2CCC(C1)N2C)C(N)=S
InChIInChI=1S/C14H25N3OS/c1-4-14(2,12(15)19)13(18)17-8-7-10-5-6-11(9-17)16(10)3/h10-11H,4-9H2,1-3H3,(H2,15,19)
InChIKeyHQTIQZLICAJJRZ-UHFFFAOYSA-N
XLogP1.38
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 51.38
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-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide
CID 114292277
2-methyl-2-(4-propylpiperidine-1-carbonyl)butanethioamide
CID 113270623
2-methyl-2-(1-oxo-1,4-thiazinane-4-carbonyl)butanethioamide
CID 114292103
9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 79116776
2-(ethylamino)-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79170525
2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide
CID 113270456
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171
2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide
CID 55224044
2,2-dimethyl-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)butanethioamide
CID 79174883
3-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbothioamide
CID 80590977
(2R)-2-amino-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79170601
2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide
CID 114292257

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide?
The IUPAC name of 2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide (CID 114292403) is 2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide.
What is the SMILES notation for 2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide?
The canonical SMILES for 2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide is CCC(C)(C(=O)N1CCC2CCC(C1)N2C)C(N)=S.
What is the InChIKey of 2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide?
The InChIKey is HQTIQZLICAJJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-4-14(2,12(15)19)13(18)17-8-7-10-5-6-11(9-17)16(10)3/h10-11H,4-9H2,1-3H3,(H2,15,19).
What are the key properties of 2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide?
2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide has a molecular weight of 283.44 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide is sourced from PubChem (CID 114292403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).