N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide

C27H28BrN3O2S — CID 17174814

IUPACN-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C27H28BrN3O2S/c28-24-19-23(11-12-25(24)33-18-13-21-7-3-1-4-8-21)26(32)29-27(34)31-16-14-30(15-17-31)20-22-9-5-2-6-10-22/h1-12,19H,13-18,20H2,(H,29,32,34)
InChIKeyRQZUMLYQLBDKQL-UHFFFAOYSA-N
MW538.51 g/mol
LogP4.90
Rot. Bonds7

About N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide

N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide (PubChem CID 17174814) has the molecular formula C27H28BrN3O2S and a molecular weight of 538.51 g/mol. Its IUPAC name is N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide
PubChem CID17174814
Molecular FormulaC27H28BrN3O2S
Molecular Weight538.51 g/mol
Exact Mass537.11
IUPAC NameN-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C27H28BrN3O2S/c28-24-19-23(11-12-25(24)33-18-13-21-7-3-1-4-8-21)26(32)29-27(34)31-16-14-30(15-17-31)20-22-9-5-2-6-10-22/h1-12,19H,13-18,20H2,(H,29,32,34)
InChIKeyRQZUMLYQLBDKQL-UHFFFAOYSA-N
XLogP4.90
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-ethoxybenzamide
CID 17174815
N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide
CID 17174821
N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 17174789
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide
CID 54788266
N-[benzyl(methyl)carbamothioyl]-3-bromo-4-(2-phenylethoxy)benzamide
CID 17072930
3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide
CID 17356881
3-bromo-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072648
3-bromo-N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073139
(4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone
CID 17174712
3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073070
3-bromo-N-(2-hydroxypropylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17161987
2-phenylethyl 2-[1-[(3-bromo-4-propoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17343115

Frequently Asked Questions

What is the IUPAC name of N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide (CID 17174814) is N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide is O=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1ccc(OCCc2ccccc2)c(Br)c1.
What is the InChIKey of N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide?
The InChIKey is RQZUMLYQLBDKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O2S/c28-24-19-23(11-12-25(24)33-18-13-21-7-3-1-4-8-21)26(32)29-27(34)31-16-14-30(15-17-31)20-22-9-5-2-6-10-22/h1-12,19H,13-18,20H2,(H,29,32,34).
What are the key properties of N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide?
N-(4-benzylpiperazine-1-carbothioyl)-3-bromo-4-(2-phenylethoxy)benzamide has a molecular weight of 538.51 g/mol, XLogP of 4.90, 7 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-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17174814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).