(4-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione

C13H17BrN2OS — CID 888623

IUPAC(4-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione
SMILESOCCN1CCN(C(=S)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H17BrN2OS/c14-12-3-1-11(2-4-12)13(18)16-7-5-15(6-8-16)9-10-17/h1-4,17H,5-10H2
InChIKeyDCPORXIEYXSVRE-UHFFFAOYSA-N
MW329.26 g/mol
LogP1.73
Rot. Bonds3

About (4-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione

(4-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione (PubChem CID 888623) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is (4-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione.

Molecular Properties

Compound Name(4-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione
PubChem CID888623
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name(4-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione
SMILESOCCN1CCN(C(=S)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H17BrN2OS/c14-12-3-1-11(2-4-12)13(18)16-7-5-15(6-8-16)9-10-17/h1-4,17H,5-10H2
InChIKeyDCPORXIEYXSVRE-UHFFFAOYSA-N
XLogP1.73
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione?
The IUPAC name of (4-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione (CID 888623) is (4-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione.
What is the SMILES notation for (4-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione?
The canonical SMILES for (4-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione is OCCN1CCN(C(=S)c2ccc(Br)cc2)CC1.
What is the InChIKey of (4-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione?
The InChIKey is DCPORXIEYXSVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c14-12-3-1-11(2-4-12)13(18)16-7-5-15(6-8-16)9-10-17/h1-4,17H,5-10H2.
What are the key properties of (4-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione?
(4-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione has a molecular weight of 329.26 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione is sourced from PubChem (CID 888623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).