2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide

C14H25N3OS — CID 63514286

IUPAC2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide
SMILESCCC(C(=O)N1CCC(N2CCCCC2)C1)C(N)=S
InChIInChI=1S/C14H25N3OS/c1-2-12(13(15)19)14(18)17-9-6-11(10-17)16-7-4-3-5-8-16/h11-12H,2-10H2,1H3,(H2,15,19)
InChIKeyYDZKEDMCOPYUBI-UHFFFAOYSA-N
MW283.44 g/mol
LogP1.39
Rot. Bonds4

About 2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide

2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide (PubChem CID 63514286) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide.

Molecular Properties

Compound Name2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide
PubChem CID63514286
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide
SMILESCCC(C(=O)N1CCC(N2CCCCC2)C1)C(N)=S
InChIInChI=1S/C14H25N3OS/c1-2-12(13(15)19)14(18)17-9-6-11(10-17)16-7-4-3-5-8-16/h11-12H,2-10H2,1H3,(H2,15,19)
InChIKeyYDZKEDMCOPYUBI-UHFFFAOYSA-N
XLogP1.39
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 51.39
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

methyl 2-(3-pyrrolidin-1-ylpyrrolidine-1-carbonyl)butanoate
CID 119035208
2-(aminomethyl)-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one
CID 63168547
2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide
CID 112625450
N'-hydroxy-2-(4-piperidin-1-ylpiperidine-1-carbonyl)butanimidamide
CID 76925224
(2R)-2-amino-1-(3-piperidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 78925476
2-(4-propan-2-ylpiperidine-1-carbonyl)butanethioamide
CID 103495625
(2R)-2-cyclopentyloxy-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]butan-1-one
CID 97213320
2-amino-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pentan-1-one
CID 63167118
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-N'-hydroxybutanimidamide
CID 76986616
(2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride
CID 119858299
2-(4-ethyl-3-methylpiperazine-1-carbonyl)butanethioamide
CID 55215265
2,2-dimethyl-3-oxo-3-(3-piperidin-1-ylpyrrolidin-1-yl)propanethioamide
CID 55224044

Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide?
The IUPAC name of 2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide (CID 63514286) is 2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide.
What is the SMILES notation for 2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide?
The canonical SMILES for 2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide is CCC(C(=O)N1CCC(N2CCCCC2)C1)C(N)=S.
What is the InChIKey of 2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide?
The InChIKey is YDZKEDMCOPYUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-2-12(13(15)19)14(18)17-9-6-11(10-17)16-7-4-3-5-8-16/h11-12H,2-10H2,1H3,(H2,15,19).
What are the key properties of 2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide?
2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide has a molecular weight of 283.44 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-1-ylpyrrolidine-1-carbonyl)butanethioamide is sourced from PubChem (CID 63514286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).