S-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate

C10H19N3O2S — CID 19851816

IUPACS-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate
SMILESCN(C)C(=O)C1CCCN1C(=O)SCCN
InChIInChI=1S/C10H19N3O2S/c1-12(2)9(14)8-4-3-6-13(8)10(15)16-7-5-11/h8H,3-7,11H2,1-2H3
InChIKeyAETNVPDXWAJFAE-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.35
Rot. Bonds3

About S-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate

S-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate (PubChem CID 19851816) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is S-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate.

Molecular Properties

Compound NameS-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate
PubChem CID19851816
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC NameS-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate
SMILESCN(C)C(=O)C1CCCN1C(=O)SCCN
InChIInChI=1S/C10H19N3O2S/c1-12(2)9(14)8-4-3-6-13(8)10(15)16-7-5-11/h8H,3-7,11H2,1-2H3
InChIKeyAETNVPDXWAJFAE-UHFFFAOYSA-N
XLogP0.35
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Pentanone, 2-amino-3-methyl-1-(3-thiazolidinyl)-, (2S,3S)-
CID 6918465
(2S,3R)-2-amino-3-methyl-1-(1,3-thiazolidin-3-yl)pentan-1-one
CID 9883487
(2S)-aminobutyryl-L-proline n-butylamide
CID 11514390
(2S)-aminobutyryl-L-proline n-pentylamide
CID 11615987
(2S)-aminobutyryl-L-proline n-propylamide
CID 11637307
(S)-pyrrolidin-2-yl(thiazolidin-3-yl)methanone
CID 44422449
(2S,3S)-3-methyl-1-oxo-1-(1,3-thiazolidin-3-yl)pentan-2-aminium
CID 23647689
(2S)-aminobutyryl-L-prolinamide
CID 11579307
L-norvalyl-L-prolinamide
CID 11687141
(S)-2-Amino-3-methyl-1-thiazolidin-3-yl-pentan-1-one; hydrochloride
CID 11990640
(2S)-aminobutyryl-L-proline 3-methylthiopropylamide
CID 11666411
Cyclo(-Met-Pro)
CID 6502027

Frequently Asked Questions

What is the IUPAC name of S-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate?
The IUPAC name of S-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate (CID 19851816) is S-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate.
What is the SMILES notation for S-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate?
The canonical SMILES for S-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate is CN(C)C(=O)C1CCCN1C(=O)SCCN.
What is the InChIKey of S-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate?
The InChIKey is AETNVPDXWAJFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-12(2)9(14)8-4-3-6-13(8)10(15)16-7-5-11/h8H,3-7,11H2,1-2H3.
What are the key properties of S-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate?
S-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate has a molecular weight of 245.35 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-aminoethyl) 2-(dimethylcarbamoyl)pyrrolidine-1-carbothioate is sourced from PubChem (CID 19851816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).