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

C21H18Cl2N2OS — CID 1418434

IUPAC[5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
SMILESS=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H18Cl2N2OS/c22-15-6-7-18(23)17(14-15)19-8-9-20(26-19)21(27)25-12-10-24(11-13-25)16-4-2-1-3-5-16/h1-9,14H,10-13H2
InChIKeyVPIRTSBZLKBSEZ-UHFFFAOYSA-N
MW417.36 g/mol
LogP5.75
Rot. Bonds3

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

[5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione (PubChem CID 1418434) has the molecular formula C21H18Cl2N2OS and a molecular weight of 417.36 g/mol. Its IUPAC name is [5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name[5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
PubChem CID1418434
Molecular FormulaC21H18Cl2N2OS
Molecular Weight417.36 g/mol
Exact Mass416.05
IUPAC Name[5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
SMILESS=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H18Cl2N2OS/c22-15-6-7-18(23)17(14-15)19-8-9-20(26-19)21(27)25-12-10-24(11-13-25)16-4-2-1-3-5-16/h1-9,14H,10-13H2
InChIKeyVPIRTSBZLKBSEZ-UHFFFAOYSA-N
XLogP5.75
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.36
LogP ≤ 55.75
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-(2,5-dichlorophenyl)furan-2-yl]-morpholin-4-ylmethanethione
CID 786411
[5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione
CID 1292490
[5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 16957260
[5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1322866
[5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1418684
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione
CID 16957254
[5-(2,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
CID 746381
1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone
CID 5069748
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione
CID 1323906
5-(2,5-dichlorophenyl)-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17335316
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-5-(2-chlorophenyl)furan-2-carboxamide
CID 17092847
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126027052

Frequently Asked Questions

What is the IUPAC name of [5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The IUPAC name of [5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione (CID 1418434) is [5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione.
What is the SMILES notation for [5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The canonical SMILES for [5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione is S=C(c1ccc(-c2cc(Cl)ccc2Cl)o1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
The InChIKey is VPIRTSBZLKBSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2OS/c22-15-6-7-18(23)17(14-15)19-8-9-20(26-19)21(27)25-12-10-24(11-13-25)16-4-2-1-3-5-16/h1-9,14H,10-13H2.
What are the key properties of [5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione?
[5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione has a molecular weight of 417.36 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione is sourced from PubChem (CID 1418434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).