N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide

C15H17N5O3S — CID 54788326

IUPACN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide
SMILESN#CCCN1CCN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H17N5O3S/c16-6-1-7-18-8-10-19(11-9-18)15(24)17-14(21)12-2-4-13(5-3-12)20(22)23/h2-5H,1,7-11H2,(H,17,21,24)
InChIKeyGFUZOWGWKFQNJK-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.14
Rot. Bonds4

About N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide

N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide (PubChem CID 54788326) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide
PubChem CID54788326
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC NameN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide
SMILESN#CCCN1CCN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H17N5O3S/c16-6-1-7-18-8-10-19(11-9-18)15(24)17-14(21)12-2-4-13(5-3-12)20(22)23/h2-5H,1,7-11H2,(H,17,21,24)
InChIKeyGFUZOWGWKFQNJK-UHFFFAOYSA-N
XLogP1.14
TPSA102.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.14
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

N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 54788370
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 54788282
N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide
CID 4922670
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide
CID 54788365
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide
CID 54788390
3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide
CID 54788356
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
CID 54788096
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide
CID 54788266
3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788015
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 54788357
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methylpropoxy)benzamide
CID 54788393
N-(2-cyanoethyl)-4-nitrobenzamide
CID 517993

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide?
The IUPAC name of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide (CID 54788326) is N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide is N#CCCN1CCN(C(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide?
The InChIKey is GFUZOWGWKFQNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c16-6-1-7-18-8-10-19(11-9-18)15(24)17-14(21)12-2-4-13(5-3-12)20(22)23/h2-5H,1,7-11H2,(H,17,21,24).
What are the key properties of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide?
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide has a molecular weight of 347.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide is sourced from PubChem (CID 54788326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).