tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate

C17H22N4O5S — CID 4927391

IUPACtert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H22N4O5S/c1-17(2,3)26-16(23)20-9-7-19(8-10-20)15(27)18-14(22)12-5-4-6-13(11-12)21(24)25/h4-6,11H,7-10H2,1-3H3,(H,18,22,27)
InChIKeyZIGSJBBHFIXVIA-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.16
Rot. Bonds2

About tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate

tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate (PubChem CID 4927391) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
PubChem CID4927391
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Nametert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H22N4O5S/c1-17(2,3)26-16(23)20-9-7-19(8-10-20)15(27)18-14(22)12-5-4-6-13(11-12)21(24)25/h4-6,11H,7-10H2,1-3H3,(H,18,22,27)
InChIKeyZIGSJBBHFIXVIA-UHFFFAOYSA-N
XLogP2.16
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl 4-(benzoylcarbamothioyl)piperazine-1-carboxylate;hydrochloride
CID 45371218
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 4262022
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 54788370
N-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-3-nitrobenzamide
CID 2250350
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-iodobenzamide
CID 5166914
tert-butyl (2S)-2-[[(3-nitrobenzoyl)amino]carbamoyl]pyrrolidine-1-carboxylate
CID 55944175
3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2899857
tert-butyl 4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 38469014
N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide
CID 4922670
N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide
CID 916839
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
tert-butyl 4-[[4-(diethylcarbamoyl)phenyl]-(3-nitrophenyl)methylidene]piperidine-1-carboxylate
CID 11799351

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate (CID 4927391) is tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate?
The InChIKey is ZIGSJBBHFIXVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-17(2,3)26-16(23)20-9-7-19(8-10-20)15(27)18-14(22)12-5-4-6-13(11-12)21(24)25/h4-6,11H,7-10H2,1-3H3,(H,18,22,27).
What are the key properties of tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate?
tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 4927391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).