[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate

C11H12N4O3S3 — CID 3954104

IUPAC[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
SMILESCCc1nnc(NC(=O)CSC(=S)N2C(=O)CCC2=O)s1
InChIInChI=1S/C11H12N4O3S3/c1-2-7-13-14-10(21-7)12-6(16)5-20-11(19)15-8(17)3-4-9(15)18/h2-5H2,1H3,(H,12,14,16)
InChIKeyGTFLOPFHXCNPFO-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.21
Rot. Bonds4

About [2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate

[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate (PubChem CID 3954104) has the molecular formula C11H12N4O3S3 and a molecular weight of 344.44 g/mol. Its IUPAC name is [2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
PubChem CID3954104
Molecular FormulaC11H12N4O3S3
Molecular Weight344.44 g/mol
Exact Mass344.01
IUPAC Name[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate
SMILESCCc1nnc(NC(=O)CSC(=S)N2C(=O)CCC2=O)s1
InChIInChI=1S/C11H12N4O3S3/c1-2-7-13-14-10(21-7)12-6(16)5-20-11(19)15-8(17)3-4-9(15)18/h2-5H2,1H3,(H,12,14,16)
InChIKeyGTFLOPFHXCNPFO-UHFFFAOYSA-N
XLogP1.21
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate?
The IUPAC name of [2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate (CID 3954104) is [2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate is CCc1nnc(NC(=O)CSC(=S)N2C(=O)CCC2=O)s1.
What is the InChIKey of [2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate?
The InChIKey is GTFLOPFHXCNPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S3/c1-2-7-13-14-10(21-7)12-6(16)5-20-11(19)15-8(17)3-4-9(15)18/h2-5H2,1H3,(H,12,14,16).
What are the key properties of [2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate?
[2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate has a molecular weight of 344.44 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 2,5-dioxopyrrolidine-1-carbodithioate is sourced from PubChem (CID 3954104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).