[6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid

C12H16N6O4S — CID 145431017

IUPAC[6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1nnc(CCCN2C(=O)CC(S)C2=O)nn1)C(=O)O
InChIInChI=1S/C12H16N6O4S/c1-17(12(21)22)6-9-15-13-8(14-16-9)3-2-4-18-10(19)5-7(23)11(18)20/h7,23H,2-6H2,1H3,(H,21,22)
InChIKeyXCGNQWYJYVHBCK-UHFFFAOYSA-N
MW340.37 g/mol
LogP-0.63
Rot. Bonds6

About [6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid

[6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid (PubChem CID 145431017) has the molecular formula C12H16N6O4S and a molecular weight of 340.37 g/mol. Its IUPAC name is [6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid
PubChem CID145431017
Molecular FormulaC12H16N6O4S
Molecular Weight340.37 g/mol
Exact Mass340.10
IUPAC Name[6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1nnc(CCCN2C(=O)CC(S)C2=O)nn1)C(=O)O
InChIInChI=1S/C12H16N6O4S/c1-17(12(21)22)6-9-15-13-8(14-16-9)3-2-4-18-10(19)5-7(23)11(18)20/h7,23H,2-6H2,1H3,(H,21,22)
InChIKeyXCGNQWYJYVHBCK-UHFFFAOYSA-N
XLogP-0.63
TPSA129.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784409
ethane;1-pentyl-3-sulfanylpyrrolidine-2,5-dione
CID 143784408
1-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione
CID 89185151
6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanal
CID 139380902
1-(2-aminoethyl)-3-sulfanylpyrrolidine-2,5-dione;propane
CID 142329747
2-[2-[2-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]acetamide
CID 71581754
CID 145098105
CID 145098105
3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(methylamino)ethyl]propanamide
CID 88983253
(3S)-1-butyl-3-methylpyrrolidine-2,5-dione
CID 98085422
1-butyl-3-methylpyrrolidine-2,5-dione
CID 15757781
3-ethyl-1-nonylpyrrolidine-2,5-dione
CID 512846
1-[2-[2-[2-[2-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3-methylpyrrolidine-2,5-dione
CID 164585890

Frequently Asked Questions

What is the IUPAC name of [6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid (CID 145431017) is [6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid is CN(Cc1nnc(CCCN2C(=O)CC(S)C2=O)nn1)C(=O)O.
What is the InChIKey of [6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid?
The InChIKey is XCGNQWYJYVHBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O4S/c1-17(12(21)22)6-9-15-13-8(14-16-9)3-2-4-18-10(19)5-7(23)11(18)20/h7,23H,2-6H2,1H3,(H,21,22).
What are the key properties of [6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid?
[6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid has a molecular weight of 340.37 g/mol, XLogP of -0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propyl]-1,2,4,5-tetrazin-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 145431017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).