[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate

C13H19N3O2S2 — CID 9458143

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)NCc2ccco2)CC1
InChIInChI=1S/C13H19N3O2S2/c1-15-4-6-16(7-5-15)13(19)20-10-12(17)14-9-11-3-2-8-18-11/h2-3,8H,4-7,9-10H2,1H3,(H,14,17)
InChIKeyMCTKNVBLOXGPMK-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.16
Rot. Bonds4

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate (PubChem CID 9458143) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
PubChem CID9458143
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCC(=O)NCc2ccco2)CC1
InChIInChI=1S/C13H19N3O2S2/c1-15-4-6-16(7-5-15)13(19)20-10-12(17)14-9-11-3-2-8-18-11/h2-3,8H,4-7,9-10H2,1H3,(H,14,17)
InChIKeyMCTKNVBLOXGPMK-UHFFFAOYSA-N
XLogP1.16
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8694578
4-acetyl-N-(furan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3868005
[2-(furan-2-ylmethylamino)-2-oxoethyl] carbamimidothioate
CID 60641878
N-(furan-2-ylmethyl)-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 109053497
3-(azepan-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 109018473
N-(furan-2-ylmethyl)-3-piperidin-1-ylpropanamide
CID 110688280
[2-(furan-2-ylmethylamino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9458136
N-(furan-2-ylmethyl)-4-oxo-4-piperidin-1-ylbutanamide
CID 865161
tert-butyl 4-(furan-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 127575362
N-(furan-2-ylmethyl)-2-pyrrolidin-1-yl-2-sulfanylideneacetamide
CID 2975846
3-(azepan-1-yl)-N-(furan-2-ylmethyl)-3-oxopropanamide
CID 108945088
2-[[4,6-bis[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3116887

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate (CID 9458143) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCC(=O)NCc2ccco2)CC1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The InChIKey is MCTKNVBLOXGPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-15-4-6-16(7-5-15)13(19)20-10-12(17)14-9-11-3-2-8-18-11/h2-3,8H,4-7,9-10H2,1H3,(H,14,17).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate has a molecular weight of 313.45 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 9458143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).