3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide

C13H26N2OS — CID 113254039

IUPAC3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide
SMILESCCC1(CC)CCN(C(=S)NC(C)COC)C1
InChIInChI=1S/C13H26N2OS/c1-5-13(6-2)7-8-15(10-13)12(17)14-11(3)9-16-4/h11H,5-10H2,1-4H3,(H,14,17)
InChIKeyJAODTYWPPFLZFK-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.41
Rot. Bonds5

About 3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide

3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide (PubChem CID 113254039) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide
PubChem CID113254039
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide
SMILESCCC1(CC)CCN(C(=S)NC(C)COC)C1
InChIInChI=1S/C13H26N2OS/c1-5-13(6-2)7-8-15(10-13)12(17)14-11(3)9-16-4/h11H,5-10H2,1-4H3,(H,14,17)
InChIKeyJAODTYWPPFLZFK-UHFFFAOYSA-N
XLogP2.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-(1-methoxypropan-2-yl)-3-methylpiperidine-1-carbothioamide
CID 107391609
N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 115570223
4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide
CID 116508341
3-ethyl-N-(1-methoxypropan-2-yl)piperidine-1-carbothioamide
CID 115580652
N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide
CID 115598191
3-ethoxy-N-(1-methoxypropan-2-yl)piperidine-1-carbothioamide
CID 113227054
N-(1-methoxypropan-2-yl)-4-methyl-3-oxopiperazine-1-carbothioamide
CID 115643150
methyl 2-(3,3-diethylpyrrolidin-1-yl)-2-oxoacetate
CID 112617445
N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide
CID 113230370
3,3-diethyl-N-methylpyrrolidine-1-carboxamide
CID 115686572
N-[(2S)-1-methoxypropan-2-yl]-2-pyrrolidin-1-ylacetamide
CID 94784934
N-butan-2-yl-2-[4-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 134045413

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide?
The IUPAC name of 3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide (CID 113254039) is 3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for 3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide?
The canonical SMILES for 3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide is CCC1(CC)CCN(C(=S)NC(C)COC)C1.
What is the InChIKey of 3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide?
The InChIKey is JAODTYWPPFLZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-5-13(6-2)7-8-15(10-13)12(17)14-11(3)9-16-4/h11H,5-10H2,1-4H3,(H,14,17).
What are the key properties of 3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide?
3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide has a molecular weight of 258.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 113254039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).