2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate

C11H22N2S2 — CID 174636452

IUPAC2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCN1CCCC1
InChIInChI=1S/C11H22N2S2/c1-3-13(4-2)11(14)15-10-9-12-7-5-6-8-12/h3-10H2,1-2H3
InChIKeyRCNTURBSORAURZ-UHFFFAOYSA-N
MW246.44 g/mol
LogP2.44
Rot. Bonds5

About 2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate

2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate (PubChem CID 174636452) has the molecular formula C11H22N2S2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate
PubChem CID174636452
Molecular FormulaC11H22N2S2
Molecular Weight246.44 g/mol
Exact Mass246.12
IUPAC Name2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCN1CCCC1
InChIInChI=1S/C11H22N2S2/c1-3-13(4-2)11(14)15-10-9-12-7-5-6-8-12/h3-10H2,1-2H3
InChIKeyRCNTURBSORAURZ-UHFFFAOYSA-N
XLogP2.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl N,N-diethylcarbamodithioate
CID 16726125
2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate
CID 174674399
(3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate
CID 111753425
8-hydroxyoctyl N,N-diethylcarbamodithioate
CID 15486285
2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid
CID 3014360
N,N-diethyl-3-piperidin-1-ylpropanamide
CID 110688324
1-(2-ethylsulfanylethyl)azepane
CID 177053539
1,1-diethyl-3-(2-piperidin-1-ylethyl)urea
CID 115583735
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;gold
CID 87918592
2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
CID 166675580
methanol;1-propylpiperidine
CID 171515121
(diethylcarbamothioyltrisulfanyl) N,N-diethylcarbamodithioate
CID 54321887

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate?
The IUPAC name of 2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate (CID 174636452) is 2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate?
The canonical SMILES for 2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCCN1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate?
The InChIKey is RCNTURBSORAURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S2/c1-3-13(4-2)11(14)15-10-9-12-7-5-6-8-12/h3-10H2,1-2H3.
What are the key properties of 2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate?
2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate has a molecular weight of 246.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 174636452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).