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

C22H21ClN2O2S — CID 1323906

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione
SMILESCOc1ccc(-c2ccc(C(=S)N3CCN(c4cccc(Cl)c4)CC3)o2)cc1
InChIInChI=1S/C22H21ClN2O2S/c1-26-19-7-5-16(6-8-19)20-9-10-21(27-20)22(28)25-13-11-24(12-14-25)18-4-2-3-17(23)15-18/h2-10,15H,11-14H2,1H3
InChIKeyHGVGMMABAUPSIU-UHFFFAOYSA-N
MW412.94 g/mol
LogP5.11
Rot. Bonds4

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

[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione (PubChem CID 1323906) has the molecular formula C22H21ClN2O2S and a molecular weight of 412.94 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione
PubChem CID1323906
Molecular FormulaC22H21ClN2O2S
Molecular Weight412.94 g/mol
Exact Mass412.10
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione
SMILESCOc1ccc(-c2ccc(C(=S)N3CCN(c4cccc(Cl)c4)CC3)o2)cc1
InChIInChI=1S/C22H21ClN2O2S/c1-26-19-7-5-16(6-8-19)20-9-10-21(27-20)22(28)25-13-11-24(12-14-25)18-4-2-3-17(23)15-18/h2-10,15H,11-14H2,1H3
InChIKeyHGVGMMABAUPSIU-UHFFFAOYSA-N
XLogP5.11
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluorophenyl)furan-2-yl]methanethione
CID 16957254
[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
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone
CID 9146078
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanone
CID 171146437
[5-(4-bromophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1418684
[5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
CID 741694
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 44901895
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-(4-fluorophenyl)furan-2-carboxamide
CID 56502503
[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
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione (CID 1323906) is [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione is COc1ccc(-c2ccc(C(=S)N3CCN(c4cccc(Cl)c4)CC3)o2)cc1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione?
The InChIKey is HGVGMMABAUPSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2S/c1-26-19-7-5-16(6-8-19)20-9-10-21(27-20)22(28)25-13-11-24(12-14-25)18-4-2-3-17(23)15-18/h2-10,15H,11-14H2,1H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione?
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione has a molecular weight of 412.94 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione is sourced from PubChem (CID 1323906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).