N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide

C21H24BrN3O2S — CID 17174815

IUPACN-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)N2CCN(Cc3ccccc3)CC2)cc1Br
InChIInChI=1S/C21H24BrN3O2S/c1-2-27-19-9-8-17(14-18(19)22)20(26)23-21(28)25-12-10-24(11-13-25)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3,(H,23,26,28)
InChIKeyAIFHHZXTNRDYRL-UHFFFAOYSA-N
MW462.41 g/mol
LogP3.68
Rot. Bonds5

About N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide

N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide (PubChem CID 17174815) has the molecular formula C21H24BrN3O2S and a molecular weight of 462.41 g/mol. Its IUPAC name is N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide.

Molecular Properties

Compound NameN-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide
PubChem CID17174815
Molecular FormulaC21H24BrN3O2S
Molecular Weight462.41 g/mol
Exact Mass461.08
IUPAC NameN-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)N2CCN(Cc3ccccc3)CC2)cc1Br
InChIInChI=1S/C21H24BrN3O2S/c1-2-27-19-9-8-17(14-18(19)22)20(26)23-21(28)25-12-10-24(11-13-25)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3,(H,23,26,28)
InChIKeyAIFHHZXTNRDYRL-UHFFFAOYSA-N
XLogP3.68
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide
CID 17174814
(4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione
CID 3913014
N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 17174789
N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide
CID 17174821
(4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone
CID 17174712
(4-benzylpiperazin-1-yl)-[3-ethoxy-4-(2-methylpropoxy)phenyl]methanethione
CID 4646277
(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione
CID 4003675
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide
CID 54788266
3-bromo-4-(2-methylpropoxy)-N-(piperidine-1-carbothioyl)benzamide
CID 17352220
3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide
CID 17356881
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methylpropoxy)benzamide
CID 54788393
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602

Frequently Asked Questions

What is the IUPAC name of N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide?
The IUPAC name of N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide (CID 17174815) is N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide.
What is the SMILES notation for N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide?
The canonical SMILES for N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)N2CCN(Cc3ccccc3)CC2)cc1Br.
What is the InChIKey of N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide?
The InChIKey is AIFHHZXTNRDYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2S/c1-2-27-19-9-8-17(14-18(19)22)20(26)23-21(28)25-12-10-24(11-13-25)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3,(H,23,26,28).
What are the key properties of N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide?
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide has a molecular weight of 462.41 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide is sourced from PubChem (CID 17174815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).