(4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione

C22H21BrN2OS — CID 16957246

IUPAC(4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione
SMILESS=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H21BrN2OS/c23-19-8-6-18(7-9-19)20-10-11-21(26-20)22(27)25-14-12-24(13-15-25)16-17-4-2-1-3-5-17/h1-11H,12-16H2
InChIKeyYNGOFYLVPFXQFB-UHFFFAOYSA-N
MW441.39 g/mol
LogP5.20
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione

(4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione (PubChem CID 16957246) has the molecular formula C22H21BrN2OS and a molecular weight of 441.39 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione
PubChem CID16957246
Molecular FormulaC22H21BrN2OS
Molecular Weight441.39 g/mol
Exact Mass440.06
IUPAC Name(4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione
SMILESS=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H21BrN2OS/c23-19-8-6-18(7-9-19)20-10-11-21(26-20)22(27)25-14-12-24(13-15-25)16-17-4-2-1-3-5-17/h1-11H,12-16H2
InChIKeyYNGOFYLVPFXQFB-UHFFFAOYSA-N
XLogP5.20
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.39
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_amide_A(6)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione with MolForge

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

Launch Full Analysis

Related Compounds

[5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1418684
1-benzyl-N-[[5-(4-bromophenyl)furan-2-yl]methyl]piperidin-4-amine
CID 17159324
(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione
CID 126374224
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
[5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1322866
5-(4-bromophenyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]furan-2-carboxamide
CID 3301806
5-(4-bromophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]furan-2-carboxamide
CID 1316619
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione
CID 2455028

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione?
The IUPAC name of (4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione (CID 16957246) is (4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione is S=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione?
The InChIKey is YNGOFYLVPFXQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2OS/c23-19-8-6-18(7-9-19)20-10-11-21(26-20)22(27)25-14-12-24(13-15-25)16-17-4-2-1-3-5-17/h1-11H,12-16H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione?
(4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione has a molecular weight of 441.39 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione is sourced from PubChem (CID 16957246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).