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

C22H22N2OS — CID 1322866

IUPAC[5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
SMILESCc1ccc(-c2ccc(C(=S)N3CCN(c4ccccc4)CC3)o2)cc1
InChIInChI=1S/C22H22N2OS/c1-17-7-9-18(10-8-17)20-11-12-21(25-20)22(26)24-15-13-23(14-16-24)19-5-3-2-4-6-19/h2-12H,13-16H2,1H3
InChIKeyZGLMZHWSTOISIK-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.75
Rot. Bonds3

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

[5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione (PubChem CID 1322866) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is [5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name[5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
PubChem CID1322866
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name[5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
SMILESCc1ccc(-c2ccc(C(=S)N3CCN(c4ccccc4)CC3)o2)cc1
InChIInChI=1S/C22H22N2OS/c1-17-7-9-18(10-8-17)20-11-12-21(25-20)22(26)24-15-13-23(14-16-24)19-5-3-2-4-6-19/h2-12H,13-16H2,1H3
InChIKeyZGLMZHWSTOISIK-UHFFFAOYSA-N
XLogP4.75
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.75
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'}

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Related Compounds

[5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1418684
[5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 16957260
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione
CID 1323906
[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
[5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione
CID 1292490
[5-(4-fluorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18282964
(4-benzylpiperazin-1-yl)-[5-(4-bromophenyl)furan-2-yl]methanethione
CID 16957246
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 17317391
[5-(2-methoxyphenoxy)furan-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 75537760
(4-methylpiperazin-1-yl)-(5-phenylfuran-2-yl)methanone;hydrochloride
CID 163329487
bis(4-phenylpiperazine-1-carbodithioate);zinc
CID 50910617

Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The IUPAC name of [5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione (CID 1322866) is [5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione.
What is the SMILES notation for [5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The canonical SMILES for [5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione is Cc1ccc(-c2ccc(C(=S)N3CCN(c4ccccc4)CC3)o2)cc1.
What is the InChIKey of [5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The InChIKey is ZGLMZHWSTOISIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-17-7-9-18(10-8-17)20-11-12-21(25-20)22(26)24-15-13-23(14-16-24)19-5-3-2-4-6-19/h2-12H,13-16H2,1H3.
What are the key properties of [5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
[5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione has a molecular weight of 362.50 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione is sourced from PubChem (CID 1322866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).