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

C21H19BrN2OS — CID 1418684

IUPAC[5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
SMILESS=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H19BrN2OS/c22-17-8-6-16(7-9-17)19-10-11-20(25-19)21(26)24-14-12-23(13-15-24)18-4-2-1-3-5-18/h1-11H,12-15H2
InChIKeyOGMXUGCOJUNDCA-UHFFFAOYSA-N
MW427.37 g/mol
LogP5.21
Rot. Bonds3

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

[5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione (PubChem CID 1418684) has the molecular formula C21H19BrN2OS and a molecular weight of 427.37 g/mol. Its IUPAC name is [5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name[5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
PubChem CID1418684
Molecular FormulaC21H19BrN2OS
Molecular Weight427.37 g/mol
Exact Mass426.04
IUPAC Name[5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
SMILESS=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H19BrN2OS/c22-17-8-6-16(7-9-17)19-10-11-20(25-19)21(26)24-14-12-23(13-15-24)18-4-2-1-3-5-18/h1-11H,12-15H2
InChIKeyOGMXUGCOJUNDCA-UHFFFAOYSA-N
XLogP5.21
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 55.21
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 [5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-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-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1322866
(4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione
CID 16957246
[5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 16957260
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione
CID 16957254
[5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1418434
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione
CID 1323906
5-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 1017506
5-(4-bromophenyl)-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17050290
5-(4-bromophenyl)-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335416
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[5-(4-bromophenyl)furan-2-yl]methanethione
CID 2455028
[5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione
CID 1292490
bis(4-phenylpiperazine-1-carbodithioate);zinc
CID 50910617

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The IUPAC name of [5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione (CID 1418684) is [5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione.
What is the SMILES notation for [5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The canonical SMILES for [5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione is S=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The InChIKey is OGMXUGCOJUNDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2OS/c22-17-8-6-16(7-9-17)19-10-11-20(25-19)21(26)24-14-12-23(13-15-24)18-4-2-1-3-5-18/h1-11H,12-15H2.
What are the key properties of [5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
[5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione has a molecular weight of 427.37 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione is sourced from PubChem (CID 1418684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).