2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide

C12H23N3OS — CID 114292277

IUPAC2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide
SMILESCCC(C)(C(=O)N1CCC(N(C)C)C1)C(N)=S
InChIInChI=1S/C12H23N3OS/c1-5-12(2,10(13)17)11(16)15-7-6-9(8-15)14(3)4/h9H,5-8H2,1-4H3,(H2,13,17)
InChIKeyMJNDCCBAEGTAFI-UHFFFAOYSA-N
MW257.40 g/mol
LogP0.85
Rot. Bonds4

About 2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide

2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide (PubChem CID 114292277) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide
PubChem CID114292277
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide
SMILESCCC(C)(C(=O)N1CCC(N(C)C)C1)C(N)=S
InChIInChI=1S/C12H23N3OS/c1-5-12(2,10(13)17)11(16)15-7-6-9(8-15)14(3)4/h9H,5-8H2,1-4H3,(H2,13,17)
InChIKeyMJNDCCBAEGTAFI-UHFFFAOYSA-N
XLogP0.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 50.85
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-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanethioamide
CID 114292403
2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-propylpentanethioamide
CID 63513942
2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-ethylbutan-1-one
CID 79814784
2-methyl-2-(4-propylpiperidine-1-carbonyl)butanethioamide
CID 113270623
2-(4-acetylpiperazine-1-carbonyl)-2-methylbutanethioamide
CID 113270456
2-methyl-2-(1-oxo-1,4-thiazinane-4-carbonyl)butanethioamide
CID 114292103
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 114328660
3-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-2,2-dimethyl-3-oxopropanimidamide
CID 76986953
ethane;ethyl 3-(dimethylamino)pyrrolidine-1-carboxylate
CID 162757671
2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide
CID 114292257
ethyl 3-(dimethylamino)piperidine-1-carboxylate
CID 63862577
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-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide?
The IUPAC name of 2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide (CID 114292277) is 2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide.
What is the SMILES notation for 2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide?
The canonical SMILES for 2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide is CCC(C)(C(=O)N1CCC(N(C)C)C1)C(N)=S.
What is the InChIKey of 2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide?
The InChIKey is MJNDCCBAEGTAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-5-12(2,10(13)17)11(16)15-7-6-9(8-15)14(3)4/h9H,5-8H2,1-4H3,(H2,13,17).
What are the key properties of 2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide?
2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide has a molecular weight of 257.40 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide is sourced from PubChem (CID 114292277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).