[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C13H18N2OS3 — CID 78765929

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCN(Cc1cccs1)C(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C13H18N2OS3/c1-14(9-11-5-4-8-18-11)12(16)10-19-13(17)15-6-2-3-7-15/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeySKXGOGRKQIEIOX-UHFFFAOYSA-N
MW314.50 g/mol
LogP2.82
Rot. Bonds4

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 78765929) has the molecular formula C13H18N2OS3 and a molecular weight of 314.50 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID78765929
Molecular FormulaC13H18N2OS3
Molecular Weight314.50 g/mol
Exact Mass314.06
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCN(Cc1cccs1)C(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C13H18N2OS3/c1-14(9-11-5-4-8-18-11)12(16)10-19-13(17)15-6-2-3-7-15/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeySKXGOGRKQIEIOX-UHFFFAOYSA-N
XLogP2.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-methoxy-N-(thiophen-2-ylmethyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9347668
[2-[benzyl(methyl)amino]-2-oxoethyl] piperidine-1-carbodithioate
CID 87047534
N-methyl-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 110733634
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 134058104
3-hydroxy-N-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 115139118
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate
CID 78510806
N-ethyl-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 115578683
1-[methyl(thiophen-2-ylmethyl)carbamoyl]piperidine-4-carboxylic acid
CID 43527825
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7606885
[2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate
CID 56735144
2-(4-methoxyphenyl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 78791495
N-methyl-2-pyridin-2-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 25342931

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 78765929) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate is CN(Cc1cccs1)C(=O)CSC(=S)N1CCCC1.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is SKXGOGRKQIEIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS3/c1-14(9-11-5-4-8-18-11)12(16)10-19-13(17)15-6-2-3-7-15/h4-5,8H,2-3,6-7,9-10H2,1H3.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 314.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 78765929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).