4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbothioic S-acid

C9H12N6O3S — CID 20551579

IUPAC4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbothioic S-acid
SMILESCCN1C(=O)C(=O)N(C(=O)S)CC1c1nnnn1C
InChIInChI=1S/C9H12N6O3S/c1-3-14-5(6-10-11-12-13(6)2)4-15(9(18)19)8(17)7(14)16/h5H,3-4H2,1-2H3,(H,18,19)
InChIKeyTXDUTKNLIOCQER-UHFFFAOYSA-N
MW284.30 g/mol
LogP-1.01
Rot. Bonds2

About 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbothioic S-acid

4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbothioic S-acid (PubChem CID 20551579) has the molecular formula C9H12N6O3S and a molecular weight of 284.30 g/mol. Its IUPAC name is 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbothioic S-acid.

Molecular Properties

Compound Name4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbothioic S-acid
PubChem CID20551579
Molecular FormulaC9H12N6O3S
Molecular Weight284.30 g/mol
Exact Mass284.07
IUPAC Name4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbothioic S-acid
SMILESCCN1C(=O)C(=O)N(C(=O)S)CC1c1nnnn1C
InChIInChI=1S/C9H12N6O3S/c1-3-14-5(6-10-11-12-13(6)2)4-15(9(18)19)8(17)7(14)16/h5H,3-4H2,1-2H3,(H,18,19)
InChIKeyTXDUTKNLIOCQER-UHFFFAOYSA-N
XLogP-1.01
TPSA101.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-1-methyl-4-[1-(1-methyltetrazol-5-yl)propyl]piperazine-2,6-dione
CID 15550353
4-[1-(1-Methyltetrazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
CID 128365929
1-Ethyl-4-(1-methyltetrazole-5-carbonyl)piperazine-2,3-dione
CID 70373029
4-Ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbaldehyde
CID 173391878
2-[4-[(1-cyclopropyltetrazol-5-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55551448
1-(4-Acetylpiperazin-1-yl)-2-(1-methyltetrazol-5-yl)ethanone
CID 110498389

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbothioic S-acid?
The IUPAC name of 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbothioic S-acid (CID 20551579) is 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbothioic S-acid.
What is the SMILES notation for 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbothioic S-acid?
The canonical SMILES for 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbothioic S-acid is CCN1C(=O)C(=O)N(C(=O)S)CC1c1nnnn1C.
What is the InChIKey of 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbothioic S-acid?
The InChIKey is TXDUTKNLIOCQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3S/c1-3-14-5(6-10-11-12-13(6)2)4-15(9(18)19)8(17)7(14)16/h5H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbothioic S-acid?
4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbothioic S-acid has a molecular weight of 284.30 g/mol, XLogP of -1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(1-methyltetrazol-5-yl)-2,3-dioxopiperazine-1-carbothioic S-acid is sourced from PubChem (CID 20551579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).