2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide

C12H12N4O4S — CID 2238371

IUPAC2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide
SMILESO=C1CN(C(=S)NC(=O)c2ccccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H12N4O4S/c17-10-7-15(6-5-13-10)12(21)14-11(18)8-3-1-2-4-9(8)16(19)20/h1-4H,5-7H2,(H,13,17)(H,14,18,21)
InChIKeyCOYLXPDDEUCOIN-UHFFFAOYSA-N
MW308.32 g/mol
LogP0.04
Rot. Bonds2

About 2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide

2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide (PubChem CID 2238371) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide
PubChem CID2238371
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC Name2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide
SMILESO=C1CN(C(=S)NC(=O)c2ccccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H12N4O4S/c17-10-7-15(6-5-13-10)12(21)14-11(18)8-3-1-2-4-9(8)16(19)20/h1-4H,5-7H2,(H,13,17)(H,14,18,21)
InChIKeyCOYLXPDDEUCOIN-UHFFFAOYSA-N
XLogP0.04
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide?
The IUPAC name of 2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide (CID 2238371) is 2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide.
What is the SMILES notation for 2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide?
The canonical SMILES for 2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide is O=C1CN(C(=S)NC(=O)c2ccccc2[N+](=O)[O-])CCN1.
What is the InChIKey of 2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide?
The InChIKey is COYLXPDDEUCOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c17-10-7-15(6-5-13-10)12(21)14-11(18)8-3-1-2-4-9(8)16(19)20/h1-4H,5-7H2,(H,13,17)(H,14,18,21).
What are the key properties of 2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide?
2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide has a molecular weight of 308.32 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(3-oxopiperazine-1-carbothioyl)benzamide is sourced from PubChem (CID 2238371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).