3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide

C12H23N3OS — CID 54996516

IUPAC3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide
SMILESCC(C)N(CCC(N)=S)CC(=O)N1CCCC1
InChIInChI=1S/C12H23N3OS/c1-10(2)15(8-5-11(13)17)9-12(16)14-6-3-4-7-14/h10H,3-9H2,1-2H3,(H2,13,17)
InChIKeyTXRBUBBSVTYHQH-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.00
Rot. Bonds6

About 3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide

3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide (PubChem CID 54996516) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide.

Molecular Properties

Compound Name3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide
PubChem CID54996516
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide
SMILESCC(C)N(CCC(N)=S)CC(=O)N1CCCC1
InChIInChI=1S/C12H23N3OS/c1-10(2)15(8-5-11(13)17)9-12(16)14-6-3-4-7-14/h10H,3-9H2,1-2H3,(H2,13,17)
InChIKeyTXRBUBBSVTYHQH-UHFFFAOYSA-N
XLogP1.00
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.00
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

N-(3-amino-3-sulfanylidenepropyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 79155454
1-(azocan-1-yl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone
CID 60696591
4-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]butanoic acid
CID 54925850
2-[3-aminopropyl(propan-2-yl)amino]-1-(azepan-1-yl)ethanone
CID 43137448
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 61442468
2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-methyl-N-propan-2-ylacetamide
CID 54997818
N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylazepane-1-carboxamide
CID 79152199
ethyl 2-[[2-(azepan-1-yl)-2-oxoethyl]-propan-2-ylamino]acetate
CID 61224895
2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethanethioamide
CID 60730410
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)azepane-1-carboxamide
CID 79151836
2-[2-aminoethyl(propan-2-yl)amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 61348571
3-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanamide
CID 55028667

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide?
The IUPAC name of 3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide (CID 54996516) is 3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide.
What is the SMILES notation for 3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide?
The canonical SMILES for 3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide is CC(C)N(CCC(N)=S)CC(=O)N1CCCC1.
What is the InChIKey of 3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide?
The InChIKey is TXRBUBBSVTYHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-10(2)15(8-5-11(13)17)9-12(16)14-6-3-4-7-14/h10H,3-9H2,1-2H3,(H2,13,17).
What are the key properties of 3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide?
3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide has a molecular weight of 257.40 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-2-pyrrolidin-1-ylethyl)-propan-2-ylamino]propanethioamide is sourced from PubChem (CID 54996516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).