1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione

C20H24BrN3S — CID 153159025

IUPAC1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione
SMILESCc1cc(C)nc(CC(=S)N2CCN(Cc3ccccc3Br)CC2)c1
InChIInChI=1S/C20H24BrN3S/c1-15-11-16(2)22-18(12-15)13-20(25)24-9-7-23(8-10-24)14-17-5-3-4-6-19(17)21/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyWBZHDNWKLCWPLL-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.15
Rot. Bonds4

About 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione

1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione (PubChem CID 153159025) has the molecular formula C20H24BrN3S and a molecular weight of 418.40 g/mol. Its IUPAC name is 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione.

Molecular Properties

Compound Name1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione
PubChem CID153159025
Molecular FormulaC20H24BrN3S
Molecular Weight418.40 g/mol
Exact Mass417.09
IUPAC Name1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione
SMILESCc1cc(C)nc(CC(=S)N2CCN(Cc3ccccc3Br)CC2)c1
InChIInChI=1S/C20H24BrN3S/c1-15-11-16(2)22-18(12-15)13-20(25)24-9-7-23(8-10-24)14-17-5-3-4-6-19(17)21/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyWBZHDNWKLCWPLL-UHFFFAOYSA-N
XLogP4.15
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[3-(1,1-difluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione
CID 158518926
4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide
CID 19291665
4-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]benzoic acid
CID 159587987
N-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 134437838
[3-[4-[2-(4,6-dimethyl-2-pyridinyl)ethanethioyl]piperazin-1-yl]phenyl]-oxoazanium hydroxide
CID 162226990
4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
CID 134437755
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19291660
2-(4,6-dimethyl-2-pyridinyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanethione
CID 149293097
1-[(2-bromophenyl)methyl]-4-[(2-methyl-3-pyridinyl)methyl]piperazine
CID 166601534
4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 19291663
1-[(2-bromophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 17367315

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione?
The IUPAC name of 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione (CID 153159025) is 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione.
What is the SMILES notation for 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione?
The canonical SMILES for 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione is Cc1cc(C)nc(CC(=S)N2CCN(Cc3ccccc3Br)CC2)c1.
What is the InChIKey of 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione?
The InChIKey is WBZHDNWKLCWPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3S/c1-15-11-16(2)22-18(12-15)13-20(25)24-9-7-23(8-10-24)14-17-5-3-4-6-19(17)21/h3-6,11-12H,7-10,13-14H2,1-2H3.
What are the key properties of 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione?
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione has a molecular weight of 418.40 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione is sourced from PubChem (CID 153159025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).