[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate

C19H26N2OS2 — CID 8950878

IUPAC[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate
SMILESC[C@H](NC(=O)CSC(=S)N1CCCC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C19H26N2OS2/c1-14(16-9-8-15-6-2-3-7-17(15)12-16)20-18(22)13-24-19(23)21-10-4-5-11-21/h8-9,12,14H,2-7,10-11,13H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyDMEBKWCUCVERBC-AWEZNQCLSA-N
MW362.56 g/mol
LogP3.86
Rot. Bonds4

About [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate

[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate (PubChem CID 8950878) has the molecular formula C19H26N2OS2 and a molecular weight of 362.56 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate
PubChem CID8950878
Molecular FormulaC19H26N2OS2
Molecular Weight362.56 g/mol
Exact Mass362.15
IUPAC Name[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate
SMILESC[C@H](NC(=O)CSC(=S)N1CCCC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C19H26N2OS2/c1-14(16-9-8-15-6-2-3-7-17(15)12-16)20-18(22)13-24-19(23)21-10-4-5-11-21/h8-9,12,14H,2-7,10-11,13H2,1H3,(H,20,22)/t14-/m0/s1
InChIKeyDMEBKWCUCVERBC-AWEZNQCLSA-N
XLogP3.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 53.86
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

[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] N,N-diethylcarbamodithioate
CID 8938468
2-pyrimidin-2-ylsulfanyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 51110143
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 17463707
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] pyrrolidine-1-carbodithioate
CID 78510806
2-phenacylsulfanyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 95685565
4-(pyrrolidine-1-carbonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide
CID 87000226
2-(4-methylphenyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 127120578
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8580928
2-(4-methylpiperidin-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8558028
ethyl 4-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]piperazine-1-carboxylate
CID 26553594
2-[(2-fluorophenyl)methylsulfanyl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133190952
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8873161

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate (CID 8950878) is [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate is C[C@H](NC(=O)CSC(=S)N1CCCC1)c1ccc2c(c1)CCCC2.
What is the InChIKey of [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate?
The InChIKey is DMEBKWCUCVERBC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N2OS2/c1-14(16-9-8-15-6-2-3-7-17(15)12-16)20-18(22)13-24-19(23)21-10-4-5-11-21/h8-9,12,14H,2-7,10-11,13H2,1H3,(H,20,22)/t14-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate?
[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate has a molecular weight of 362.56 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 8950878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).