[2-(2,6-dimethylanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate

C15H20N2OS2 — CID 797375

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCc1cccc(C)c1NC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C15H20N2OS2/c1-11-6-5-7-12(2)14(11)16-13(18)10-20-15(19)17-8-3-4-9-17/h5-7H,3-4,8-10H2,1-2H3,(H,16,18)
InChIKeyARFDFBKFNRBZEE-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.36
Rot. Bonds3

About [2-(2,6-dimethylanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-(2,6-dimethylanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 797375) has the molecular formula C15H20N2OS2 and a molecular weight of 308.47 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID797375
Molecular FormulaC15H20N2OS2
Molecular Weight308.47 g/mol
Exact Mass308.10
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCc1cccc(C)c1NC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C15H20N2OS2/c1-11-6-5-7-12(2)14(11)16-13(18)10-20-15(19)17-8-3-4-9-17/h5-7H,3-4,8-10H2,1-2H3,(H,16,18)
InChIKeyARFDFBKFNRBZEE-UHFFFAOYSA-N
XLogP3.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.36
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

Pyrrocaine
CID 24361
4-Thiazolidinone, 5-[[4-(diethylamino)phenyl]methylene]-2-thioxo-
CID 3034543
Rhodanine, 3-(o-tolyl)-
CID 98686
S-2-(o-toluidino)-2-oxoethyl carbamothioate
CID 224667
4-Thiazolidinone, 5-((4-(diethylamino)phenyl)methylene)-2-thioxo-
CID 1237173
5-(4-Diethylaminobenzylidene)rhodanine
CID 1237172
4-pyrrolidin-1-yl-N-(2,4,6-trimethylphenyl)butanamide
CID 2099229
(5E)-5-(1-ethyl-2(1H)-quinolinylidene)-3-propyl-2-thioxo-1,3-thiazolidin-4-one
CID 3124665
N-(2,6-dimethylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 2795841
S-ethyl butyl[2-(2-ethyl-6-methylanilino)-2-oxoethyl]thiocarbamate
CID 1818704
3-ethyl-5-(1-propyl-2(1H)-quinolinylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 2179475
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N,N-dimethylcarbamodithioate
CID 2477387

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 797375) is [2-(2,6-dimethylanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate is Cc1cccc(C)c1NC(=O)CSC(=S)N1CCCC1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is ARFDFBKFNRBZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS2/c1-11-6-5-7-12(2)14(11)16-13(18)10-20-15(19)17-8-3-4-9-17/h5-7H,3-4,8-10H2,1-2H3,(H,16,18).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-(2,6-dimethylanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 308.47 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 797375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).