1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide

C11H21N3OS — CID 65247183

IUPAC1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide
SMILESCC(C)(CCN1CCCC1C(N)=O)C(N)=S
InChIInChI=1S/C11H21N3OS/c1-11(2,10(13)16)5-7-14-6-3-4-8(14)9(12)15/h8H,3-7H2,1-2H3,(H2,12,15)(H2,13,16)
InChIKeyJJDAOSPQIMJUKJ-UHFFFAOYSA-N
MW243.38 g/mol
LogP0.64
Rot. Bonds5

About 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide

1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide (PubChem CID 65247183) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide
PubChem CID65247183
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide
SMILESCC(C)(CCN1CCCC1C(N)=O)C(N)=S
InChIInChI=1S/C11H21N3OS/c1-11(2,10(13)16)5-7-14-6-3-4-8(14)9(12)15/h8H,3-7H2,1-2H3,(H2,12,15)(H2,13,16)
InChIKeyJJDAOSPQIMJUKJ-UHFFFAOYSA-N
XLogP0.64
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)piperidine-2-carboxamide
CID 65249374
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide
CID 65247296
(2R)-1-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 58877739
(2R)-1-(2-aminoethyl)pyrrolidine-2-carboxamide
CID 28822969
1-butylpyrrolidine-2-carboxamide
CID 19388617
2,2-dimethyl-4-(2-propylpiperidin-1-yl)butanethioamide
CID 83056160
tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate
CID 54459116
(2S)-1-(3-hydroxypropyl)pyrrolidine-2-carboxamide
CID 45116058
1-(5-oxohexyl)pyrrolidine-2-carboxamide
CID 62050782
acetic acid;(2S)-1-butylpyrrolidine-2-carboxamide
CID 174327126
1-(3-hydroxy-3-methylbutyl)piperidine-2-carbothioamide
CID 79354742
1-(3-hydroxy-3-methylbutyl)pyrrolidine-2-carboxylic acid
CID 79355389

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide (CID 65247183) is 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide is CC(C)(CCN1CCCC1C(N)=O)C(N)=S.
What is the InChIKey of 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide?
The InChIKey is JJDAOSPQIMJUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-11(2,10(13)16)5-7-14-6-3-4-8(14)9(12)15/h8H,3-7H2,1-2H3,(H2,12,15)(H2,13,16).
What are the key properties of 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide?
1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide has a molecular weight of 243.38 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 65247183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).