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

C13H18BrN3S — CID 19291665

IUPAC4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C13H18BrN3S/c1-15-13(18)17-8-6-16(7-9-17)10-11-4-2-3-5-12(11)14/h2-5H,6-10H2,1H3,(H,15,18)
InChIKeyZCKCJIUGYIRBJG-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.07
Rot. Bonds2

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

4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide (PubChem CID 19291665) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide
PubChem CID19291665
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC Name4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C13H18BrN3S/c1-15-13(18)17-8-6-16(7-9-17)10-11-4-2-3-5-12(11)14/h2-5H,6-10H2,1H3,(H,15,18)
InChIKeyZCKCJIUGYIRBJG-UHFFFAOYSA-N
XLogP2.07
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.07
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-propylpiperazine-1-carbothioamide
CID 19291660
4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 19291663
4-[(2-bromophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291667
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
4-[(2-bromophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]piperazine-1-carbothioamide
CID 19291696
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4,6-dimethyl-2-pyridinyl)ethanethione
CID 153159025
4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide
CID 100570111
1-[(2-bromophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126311
1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 55138055
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(1-methylcyclohexyl)methanone
CID 71179671
1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-bromophenyl)methyl]piperazine
CID 171701593
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 55023776

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide (CID 19291665) is 4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide is CNC(=S)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of 4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide?
The InChIKey is ZCKCJIUGYIRBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-15-13(18)17-8-6-16(7-9-17)10-11-4-2-3-5-12(11)14/h2-5H,6-10H2,1H3,(H,15,18).
What are the key properties of 4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide?
4-[(2-bromophenyl)methyl]-N-methylpiperazine-1-carbothioamide has a molecular weight of 328.28 g/mol, XLogP of 2.07, 2 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-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 19291665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).