ethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C16H18N4O6S — CID 4926837

IUPACethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O6S/c1-2-26-13(21)9-12-15(23)17-7-8-19(12)16(27)18-14(22)10-5-3-4-6-11(10)20(24)25/h3-6,12H,2,7-9H2,1H3,(H,17,23)(H,18,22,27)
InChIKeyRSCALEWCUCFBML-UHFFFAOYSA-N
MW394.41 g/mol
LogP0.36
Rot. Bonds5

About ethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

ethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4926837) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is ethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4926837
Molecular FormulaC16H18N4O6S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Nameethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O6S/c1-2-26-13(21)9-12-15(23)17-7-8-19(12)16(27)18-14(22)10-5-3-4-6-11(10)20(24)25/h3-6,12H,2,7-9H2,1H3,(H,17,23)(H,18,22,27)
InChIKeyRSCALEWCUCFBML-UHFFFAOYSA-N
XLogP0.36
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 ethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4926837) is ethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is RSCALEWCUCFBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-2-26-13(21)9-12-15(23)17-7-8-19(12)16(27)18-14(22)10-5-3-4-6-11(10)20(24)25/h3-6,12H,2,7-9H2,1H3,(H,17,23)(H,18,22,27).
What are the key properties of ethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
ethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 394.41 g/mol, XLogP of 0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4926837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).