[4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione

C20H22BrN3S2 — CID 18590035

IUPAC[4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
SMILESCN(C)c1ccc(C(=S)N2CCN(C(=S)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C20H22BrN3S2/c1-22(2)18-8-6-15(7-9-18)19(25)23-10-12-24(13-11-23)20(26)16-4-3-5-17(21)14-16/h3-9,14H,10-13H2,1-2H3
InChIKeyLWCVFLOPKFABMU-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.18
Rot. Bonds3

About [4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione

[4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione (PubChem CID 18590035) has the molecular formula C20H22BrN3S2 and a molecular weight of 448.46 g/mol. Its IUPAC name is [4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione.

Molecular Properties

Compound Name[4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
PubChem CID18590035
Molecular FormulaC20H22BrN3S2
Molecular Weight448.46 g/mol
Exact Mass447.04
IUPAC Name[4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
SMILESCN(C)c1ccc(C(=S)N2CCN(C(=S)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C20H22BrN3S2/c1-22(2)18-8-6-15(7-9-18)19(25)23-10-12-24(13-11-23)20(26)16-4-3-5-17(21)14-16/h3-9,14H,10-13H2,1-2H3
InChIKeyLWCVFLOPKFABMU-UHFFFAOYSA-N
XLogP4.18
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione?
The IUPAC name of [4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione (CID 18590035) is [4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione.
What is the SMILES notation for [4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione?
The canonical SMILES for [4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione is CN(C)c1ccc(C(=S)N2CCN(C(=S)c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of [4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione?
The InChIKey is LWCVFLOPKFABMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3S2/c1-22(2)18-8-6-15(7-9-18)19(25)23-10-12-24(13-11-23)20(26)16-4-3-5-17(21)14-16/h3-9,14H,10-13H2,1-2H3.
What are the key properties of [4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione?
[4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione has a molecular weight of 448.46 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromobenzenecarbothioyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione is sourced from PubChem (CID 18590035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).