[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate

C14H20N2O3S2 — CID 4016255

IUPAC[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
SMILESCN(C(=O)CSC(=S)N1C(=O)CCC1=O)C1CCCCC1
InChIInChI=1S/C14H20N2O3S2/c1-15(10-5-3-2-4-6-10)13(19)9-21-14(20)16-11(17)7-8-12(16)18/h10H,2-9H2,1H3
InChIKeyNMGKHFJYVVSFPQ-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.94
Rot. Bonds3

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate (PubChem CID 4016255) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
PubChem CID4016255
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
SMILESCN(C(=O)CSC(=S)N1C(=O)CCC1=O)C1CCCCC1
InChIInChI=1S/C14H20N2O3S2/c1-15(10-5-3-2-4-6-10)13(19)9-21-14(20)16-11(17)7-8-12(16)18/h10H,2-9H2,1H3
InChIKeyNMGKHFJYVVSFPQ-UHFFFAOYSA-N
XLogP1.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate?
The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate (CID 4016255) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate is CN(C(=O)CSC(=S)N1C(=O)CCC1=O)C1CCCCC1.
What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate?
The InChIKey is NMGKHFJYVVSFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-15(10-5-3-2-4-6-10)13(19)9-21-14(20)16-11(17)7-8-12(16)18/h10H,2-9H2,1H3.
What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate?
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate has a molecular weight of 328.46 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate is sourced from PubChem (CID 4016255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).