[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C18H25N3OS2 — CID 8694516

IUPAC[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H25N3OS2/c22-17(14-24-18(23)21-9-4-5-10-21)19-16-8-11-20(13-16)12-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,19,22)/t16-/m1/s1
InChIKeyJAYZEPNQNMYCBL-MRXNPFEDSA-N
MW363.55 g/mol
LogP2.49
Rot. Bonds5

About [2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 8694516) has the molecular formula C18H25N3OS2 and a molecular weight of 363.55 g/mol. Its IUPAC name is [2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID8694516
Molecular FormulaC18H25N3OS2
Molecular Weight363.55 g/mol
Exact Mass363.14
IUPAC Name[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESO=C(CSC(=S)N1CCCC1)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H25N3OS2/c22-17(14-24-18(23)21-9-4-5-10-21)19-16-8-11-20(13-16)12-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,19,22)/t16-/m1/s1
InChIKeyJAYZEPNQNMYCBL-MRXNPFEDSA-N
XLogP2.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 52.49
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

2-(azepan-1-yl)-N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
CID 131913098
2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730
N-[(3R)-1-benzylpyrrolidin-3-yl]-4-phenylbutanamide
CID 51947538
N-(1-benzylpiperidin-4-yl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 108521147
2-(azetidin-3-yl)-N-(1-benzylpyrrolidin-3-yl)acetamide
CID 64618361
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(3-fluorophenyl)acetamide
CID 39959483
N-(1-benzylpyrrolidin-3-yl)-2-(2-chlorophenoxy)acetamide
CID 18156311
3-amino-N-(1-benzylpyrrolidin-3-yl)cyclohexane-1-carboxamide
CID 119831684
N-[(3R)-1-benzylpyrrolidin-3-yl]-2-(2,5-difluorophenyl)sulfanylacetamide
CID 8871168
N-(1-benzylpiperidin-3-yl)-3-phenylpropanamide
CID 42958724
N-(1-benzylpyrrolidin-3-yl)-3-(ethylamino)propanamide
CID 62833579
(1-benzylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone
CID 67294243

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 8694516) is [2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate is O=C(CSC(=S)N1CCCC1)N[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of [2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is JAYZEPNQNMYCBL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N3OS2/c22-17(14-24-18(23)21-9-4-5-10-21)19-16-8-11-20(13-16)12-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2,(H,19,22)/t16-/m1/s1.
What are the key properties of [2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 363.55 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 8694516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).