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

C17H22N4O2S — CID 54788365

IUPACN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C17H22N4O2S/c1-2-23-15-6-4-14(5-7-15)16(22)19-17(24)21-12-10-20(11-13-21)9-3-8-18/h4-7H,2-3,9-13H2,1H3,(H,19,22,24)
InChIKeyMPCNLYXFEUSHRI-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.63
Rot. Bonds5

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

N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide (PubChem CID 54788365) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide
PubChem CID54788365
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C17H22N4O2S/c1-2-23-15-6-4-14(5-7-15)16(22)19-17(24)21-12-10-20(11-13-21)9-3-8-18/h4-7H,2-3,9-13H2,1H3,(H,19,22,24)
InChIKeyMPCNLYXFEUSHRI-UHFFFAOYSA-N
XLogP1.63
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide
CID 54788390
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 54788282
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 54788357
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide
CID 54788326
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide
CID 54788266
3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide
CID 54788356
3-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788484
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 54788370
N-(azepane-1-carbothioyl)-4-heptoxybenzamide
CID 4950908
4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 833404
4-heptoxy-N-(morpholine-4-carbothioyl)benzamide
CID 4950894

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide?
The IUPAC name of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide (CID 54788365) is N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide?
The canonical SMILES for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)N2CCN(CCC#N)CC2)cc1.
What is the InChIKey of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide?
The InChIKey is MPCNLYXFEUSHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-23-15-6-4-14(5-7-15)16(22)19-17(24)21-12-10-20(11-13-21)9-3-8-18/h4-7H,2-3,9-13H2,1H3,(H,19,22,24).
What are the key properties of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide?
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide has a molecular weight of 346.46 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 54788365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).