(4-benzylpiperazin-1-yl)-(4-bromophenyl)methanethione

C18H19BrN2S — CID 2185493

IUPAC(4-benzylpiperazin-1-yl)-(4-bromophenyl)methanethione
SMILESS=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19BrN2S/c19-17-8-6-16(7-9-17)18(22)21-12-10-20(11-13-21)14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyJLPIWKNGEVSKFT-UHFFFAOYSA-N
MW375.33 g/mol
LogP3.94
Rot. Bonds3

About (4-benzylpiperazin-1-yl)-(4-bromophenyl)methanethione

(4-benzylpiperazin-1-yl)-(4-bromophenyl)methanethione (PubChem CID 2185493) has the molecular formula C18H19BrN2S and a molecular weight of 375.33 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(4-bromophenyl)methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(4-bromophenyl)methanethione
PubChem CID2185493
Molecular FormulaC18H19BrN2S
Molecular Weight375.33 g/mol
Exact Mass374.05
IUPAC Name(4-benzylpiperazin-1-yl)-(4-bromophenyl)methanethione
SMILESS=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19BrN2S/c19-17-8-6-16(7-9-17)18(22)21-12-10-20(11-13-21)14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyJLPIWKNGEVSKFT-UHFFFAOYSA-N
XLogP3.94
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-Bromophenyl)methyl]-4-methylpiperazine
CID 763870
1,4-Bis-(thiobenzoyl)-piperazine
CID 578531
1-[(4-Bromophenyl)methyl]piperazine
CID 876494
1-[(2-Bromophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 1529368
4-Benzyl-1-(2-bromobenzyl)piperidine
CID 791158
1-[(4-Bromophenyl)carbonothioyl]-4-ethylpiperazine
CID 888529
(4-Bromobenzyl)[2-(diethylamino)ethyl]methylamine
CID 784059
4-(4-Bromobenzyl)thiomorpholine
CID 785841
1-[(4-Bromophenyl)(phenyl)methyl]piperazine
CID 3704699
1-[(4-Bromophenyl)-phenylmethyl]-4-ethylpiperazine
CID 118119342
(4-Bromo-phenyl)-pyrrolidin-1-yl-methanethione
CID 622907
(4-Bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione
CID 888623

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(4-bromophenyl)methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-(4-bromophenyl)methanethione (CID 2185493) is (4-benzylpiperazin-1-yl)-(4-bromophenyl)methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(4-bromophenyl)methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(4-bromophenyl)methanethione is S=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(4-bromophenyl)methanethione?
The InChIKey is JLPIWKNGEVSKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2S/c19-17-8-6-16(7-9-17)18(22)21-12-10-20(11-13-21)14-15-4-2-1-3-5-15/h1-9H,10-14H2.
What are the key properties of (4-benzylpiperazin-1-yl)-(4-bromophenyl)methanethione?
(4-benzylpiperazin-1-yl)-(4-bromophenyl)methanethione has a molecular weight of 375.33 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(4-bromophenyl)methanethione is sourced from PubChem (CID 2185493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).