[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate

C13H18N2OS3 — CID 78719902

IUPAC[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate
SMILESCC(SC(=S)N1CCCC1)C(=O)NCc1cccs1
InChIInChI=1S/C13H18N2OS3/c1-10(19-13(17)15-6-2-3-7-15)12(16)14-9-11-5-4-8-18-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,14,16)
InChIKeyLRHUNOSXJSPCAK-UHFFFAOYSA-N
MW314.50 g/mol
LogP2.87
Rot. Bonds4

About [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 78719902) has the molecular formula C13H18N2OS3 and a molecular weight of 314.50 g/mol. Its IUPAC name is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID78719902
Molecular FormulaC13H18N2OS3
Molecular Weight314.50 g/mol
Exact Mass314.06
IUPAC Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate
SMILESCC(SC(=S)N1CCCC1)C(=O)NCc1cccs1
InChIInChI=1S/C13H18N2OS3/c1-10(19-13(17)15-6-2-3-7-15)12(16)14-9-11-5-4-8-18-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,14,16)
InChIKeyLRHUNOSXJSPCAK-UHFFFAOYSA-N
XLogP2.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539586
(2S)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 30740454
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539552
(2S)-2-(2,4-dimethylphenyl)sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 8734748
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7606742
(2S)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 42201458
(2R)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 42201462
2-(4-piperidin-1-ylanilino)-N-(thiophen-2-ylmethyl)propanamide
CID 17423599
(2S)-2-(4-piperidin-1-ylanilino)-N-(thiophen-2-ylmethyl)propanamide
CID 40809511
2-methyl-3-oxo-3-(thiophen-2-ylmethylamino)propanoic acid
CID 114897313
(2R)-2-(4-methylpiperidin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 9444129
(2S)-2-(4-hydroxypiperidin-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 27070191

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate (CID 78719902) is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate is CC(SC(=S)N1CCCC1)C(=O)NCc1cccs1.
What is the InChIKey of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is LRHUNOSXJSPCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS3/c1-10(19-13(17)15-6-2-3-7-15)12(16)14-9-11-5-4-8-18-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,14,16).
What are the key properties of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate?
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 314.50 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 78719902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).