3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide

C18H23BrN4O3S — CID 54788266

IUPAC3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)N2CCN(CCC#N)CC2)cc1Br
InChIInChI=1S/C18H23BrN4O3S/c1-25-11-12-26-16-4-3-14(13-15(16)19)17(24)21-18(27)23-9-7-22(8-10-23)6-2-5-20/h3-4,13H,2,6-12H2,1H3,(H,21,24,27)
InChIKeyYIFQGKQPABDZOG-UHFFFAOYSA-N
MW455.38 g/mol
LogP2.02
Rot. Bonds7

About 3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide

3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 54788266) has the molecular formula C18H23BrN4O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is 3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide
PubChem CID54788266
Molecular FormulaC18H23BrN4O3S
Molecular Weight455.38 g/mol
Exact Mass454.07
IUPAC Name3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)N2CCN(CCC#N)CC2)cc1Br
InChIInChI=1S/C18H23BrN4O3S/c1-25-11-12-26-16-4-3-14(13-15(16)19)17(24)21-18(27)23-9-7-22(8-10-23)6-2-5-20/h3-4,13H,2,6-12H2,1H3,(H,21,24,27)
InChIKeyYIFQGKQPABDZOG-UHFFFAOYSA-N
XLogP2.02
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methylpropoxy)benzamide
CID 54788393
3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide
CID 17356881
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 54788282
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide
CID 54788365
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 54788357
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide
CID 54788390
3-[4-(3-bromo-4-hexoxybenzoyl)piperazin-1-yl]propanenitrile
CID 54788078
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide
CID 17174814
3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide
CID 54788356
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide
CID 17174815
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide
CID 54788326
[4-[3-bromo-4-(2-methoxyethoxy)benzoyl]piperazin-1-yl]-[3-bromo-4-(2-methoxyethoxy)phenyl]methanone
CID 17357131

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide?
The IUPAC name of 3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide (CID 54788266) is 3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)NC(=S)N2CCN(CCC#N)CC2)cc1Br.
What is the InChIKey of 3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide?
The InChIKey is YIFQGKQPABDZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O3S/c1-25-11-12-26-16-4-3-14(13-15(16)19)17(24)21-18(27)23-9-7-22(8-10-23)6-2-5-20/h3-4,13H,2,6-12H2,1H3,(H,21,24,27).
What are the key properties of 3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide?
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide has a molecular weight of 455.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 54788266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).