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

C17H20N4O6S — CID 5030426

IUPACpropan-2-yl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O6S/c1-10(2)27-14(22)9-13-16(24)18-7-8-20(13)17(28)19-15(23)11-5-3-4-6-12(11)21(25)26/h3-6,10,13H,7-9H2,1-2H3,(H,18,24)(H,19,23,28)
InChIKeyAJSTUDWWJSZGIA-UHFFFAOYSA-N
MW408.44 g/mol
LogP0.75
Rot. Bonds5

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

propan-2-yl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 5030426) has the molecular formula C17H20N4O6S and a molecular weight of 408.44 g/mol. Its IUPAC name is propan-2-yl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID5030426
Molecular FormulaC17H20N4O6S
Molecular Weight408.44 g/mol
Exact Mass408.11
IUPAC Namepropan-2-yl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O6S/c1-10(2)27-14(22)9-13-16(24)18-7-8-20(13)17(28)19-15(23)11-5-3-4-6-12(11)21(25)26/h3-6,10,13H,7-9H2,1-2H3,(H,18,24)(H,19,23,28)
InChIKeyAJSTUDWWJSZGIA-UHFFFAOYSA-N
XLogP0.75
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 50.75
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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Related Compounds

2-methoxyethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959337
ethyl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926837
butan-2-yl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17097114
3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propan-2-yloxyethyl)piperazine-1-carbothioyl]amino]pentanoate
CID 4923395
2-methoxyethyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959340
2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959366
butyl 2-[1-(2-nitrobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959143
ethyl 2-[1-[(2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4926862
butan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
CID 17096928
2-ethoxyethyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4960891
propyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17355988
pentyl 2-[1-[(4-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073578

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 5030426) is propan-2-yl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is AJSTUDWWJSZGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O6S/c1-10(2)27-14(22)9-13-16(24)18-7-8-20(13)17(28)19-15(23)11-5-3-4-6-12(11)21(25)26/h3-6,10,13H,7-9H2,1-2H3,(H,18,24)(H,19,23,28).
What are the key properties of propan-2-yl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
propan-2-yl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 408.44 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-[(2-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 5030426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).