N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide

C15H17N5O3S — CID 54788370

IUPACN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide
SMILESN#CCCN1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H17N5O3S/c16-5-2-6-18-7-9-19(10-8-18)15(24)17-14(21)12-3-1-4-13(11-12)20(22)23/h1,3-4,11H,2,6-10H2,(H,17,21,24)
InChIKeyYQWOOHJSNNHRAQ-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.14
Rot. Bonds4

About N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide

N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide (PubChem CID 54788370) 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]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide
PubChem CID54788370
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC NameN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide
SMILESN#CCCN1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H17N5O3S/c16-5-2-6-18-7-9-19(10-8-18)15(24)17-14(21)12-3-1-4-13(11-12)20(22)23/h1,3-4,11H,2,6-10H2,(H,17,21,24)
InChIKeyYQWOOHJSNNHRAQ-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]-4-nitrobenzamide
CID 54788326
3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide
CID 54788356
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 4262022
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 54788282
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
CID 54788096
tert-butyl 4-[(3-nitrobenzoyl)carbamothioyl]piperazine-1-carboxylate
CID 4927391
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide
CID 54788365
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
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide
CID 54788266
N-(4-methylpiperazine-1-carbothioyl)-4-nitrobenzamide
CID 4922670
3-bromo-N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2899857

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide?
The IUPAC name of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide (CID 54788370) is N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide is N#CCCN1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide?
The InChIKey is YQWOOHJSNNHRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c16-5-2-6-18-7-9-19(10-8-18)15(24)17-14(21)12-3-1-4-13(11-12)20(22)23/h1,3-4,11H,2,6-10H2,(H,17,21,24).
What are the key properties of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide?
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-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]-3-nitrobenzamide is sourced from PubChem (CID 54788370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).