[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione

C21H18ClFN2OS — CID 16957254

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione
SMILESFc1ccc(-c2ccc(C(=S)N3CCN(c4cccc(Cl)c4)CC3)o2)cc1
InChIInChI=1S/C21H18ClFN2OS/c22-16-2-1-3-18(14-16)24-10-12-25(13-11-24)21(27)20-9-8-19(26-20)15-4-6-17(23)7-5-15/h1-9,14H,10-13H2
InChIKeyMAQVSQOLCRLCFQ-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.24
Rot. Bonds3

About [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione

[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione (PubChem CID 16957254) has the molecular formula C21H18ClFN2OS and a molecular weight of 400.91 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione
PubChem CID16957254
Molecular FormulaC21H18ClFN2OS
Molecular Weight400.91 g/mol
Exact Mass400.08
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione
SMILESFc1ccc(-c2ccc(C(=S)N3CCN(c4cccc(Cl)c4)CC3)o2)cc1
InChIInChI=1S/C21H18ClFN2OS/c22-16-2-1-3-18(14-16)24-10-12-25(13-11-24)21(27)20-9-8-19(26-20)15-4-6-17(23)7-5-15/h1-9,14H,10-13H2
InChIKeyMAQVSQOLCRLCFQ-UHFFFAOYSA-N
XLogP5.24
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.24
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

[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione
CID 1323906
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-(4-fluorophenyl)furan-2-carboxamide
CID 56502503
[5-(4-fluorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18282964
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone
CID 9146078
[5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1322866
[5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 16957260
[5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1418684
1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 763195
[5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1418434
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 112994503
N-[4-(3-chlorophenyl)piperazine-1-carbothioyl]-4-fluorobenzamide
CID 17376762
4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide
CID 19654594

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione (CID 16957254) is [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione is Fc1ccc(-c2ccc(C(=S)N3CCN(c4cccc(Cl)c4)CC3)o2)cc1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione?
The InChIKey is MAQVSQOLCRLCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2OS/c22-16-2-1-3-18(14-16)24-10-12-25(13-11-24)21(27)20-9-8-19(26-20)15-4-6-17(23)7-5-15/h1-9,14H,10-13H2.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione?
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione has a molecular weight of 400.91 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione is sourced from PubChem (CID 16957254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).