4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide

C20H24BrN3S — CID 19291663

IUPAC4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
SMILESCCc1ccc(NC(=S)N2CCN(Cc3ccccc3Br)CC2)cc1
InChIInChI=1S/C20H24BrN3S/c1-2-16-7-9-18(10-8-16)22-20(25)24-13-11-23(12-14-24)15-17-5-3-4-6-19(17)21/h3-10H,2,11-15H2,1H3,(H,22,25)
InChIKeyLMWXSAHJGAMGBK-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.53
Rot. Bonds4

About 4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide

4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide (PubChem CID 19291663) has the molecular formula C20H24BrN3S and a molecular weight of 418.40 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
PubChem CID19291663
Molecular FormulaC20H24BrN3S
Molecular Weight418.40 g/mol
Exact Mass417.09
IUPAC Name4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
SMILESCCc1ccc(NC(=S)N2CCN(Cc3ccccc3Br)CC2)cc1
InChIInChI=1S/C20H24BrN3S/c1-2-16-7-9-18(10-8-16)22-20(25)24-13-11-23(12-14-24)15-17-5-3-4-6-19(17)21/h3-10H,2,11-15H2,1H3,(H,22,25)
InChIKeyLMWXSAHJGAMGBK-UHFFFAOYSA-N
XLogP4.53
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide
CID 19291665
4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19291660
4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291667
4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 19293322
N-(4-ethylphenyl)azocane-1-carbothioamide
CID 2545029
4-[(2-bromophenyl)methyl]-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 19293584
(1R,5S)-7-[(2-bromophenyl)methyl]-1,5-dimethyl-N-phenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
CID 1100287
4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide
CID 19291696
ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate
CID 19574505
N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 82297208
4-benzyl-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 6470727
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide (CID 19291663) is 4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide is CCc1ccc(NC(=S)N2CCN(Cc3ccccc3Br)CC2)cc1.
What is the InChIKey of 4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide?
The InChIKey is LMWXSAHJGAMGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3S/c1-2-16-7-9-18(10-8-16)22-20(25)24-13-11-23(12-14-24)15-17-5-3-4-6-19(17)21/h3-10H,2,11-15H2,1H3,(H,22,25).
What are the key properties of 4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide?
4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide has a molecular weight of 418.40 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19291663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).