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

C22H21ClN2OS — CID 1292490

IUPAC[5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione
SMILESCc1cccc(N2CCN(C(=S)c3ccc(-c4ccccc4Cl)o3)CC2)c1
InChIInChI=1S/C22H21ClN2OS/c1-16-5-4-6-17(15-16)24-11-13-25(14-12-24)22(27)21-10-9-20(26-21)18-7-2-3-8-19(18)23/h2-10,15H,11-14H2,1H3
InChIKeyPYUIJYSBNKFFHI-UHFFFAOYSA-N
MW396.94 g/mol
LogP5.41
Rot. Bonds3

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

[5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione (PubChem CID 1292490) has the molecular formula C22H21ClN2OS and a molecular weight of 396.94 g/mol. Its IUPAC name is [5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione.

Molecular Properties

Compound Name[5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione
PubChem CID1292490
Molecular FormulaC22H21ClN2OS
Molecular Weight396.94 g/mol
Exact Mass396.11
IUPAC Name[5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione
SMILESCc1cccc(N2CCN(C(=S)c3ccc(-c4ccccc4Cl)o3)CC2)c1
InChIInChI=1S/C22H21ClN2OS/c1-16-5-4-6-17(15-16)24-11-13-25(14-12-24)22(27)21-10-9-20(26-21)18-7-2-3-8-19(18)23/h2-10,15H,11-14H2,1H3
InChIKeyPYUIJYSBNKFFHI-UHFFFAOYSA-N
XLogP5.41
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.94
LogP ≤ 55.41
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

1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone
CID 5069748
[5-(2,5-dichlorophenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1418434
[5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 16957260
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110391263
[5-(4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 1322866
(2-hydroxyphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanethione
CID 1323719
[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-chlorophenyl)furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 40676181
[5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione
CID 16957221
1-[4-[5-(2-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021600
[5-(4-fluorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18282964

Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione?
The IUPAC name of [5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione (CID 1292490) is [5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione.
What is the SMILES notation for [5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione?
The canonical SMILES for [5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione is Cc1cccc(N2CCN(C(=S)c3ccc(-c4ccccc4Cl)o3)CC2)c1.
What is the InChIKey of [5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione?
The InChIKey is PYUIJYSBNKFFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2OS/c1-16-5-4-6-17(15-16)24-11-13-25(14-12-24)22(27)21-10-9-20(26-21)18-7-2-3-8-19(18)23/h2-10,15H,11-14H2,1H3.
What are the key properties of [5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione?
[5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione has a molecular weight of 396.94 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione is sourced from PubChem (CID 1292490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).