1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone

C17H17ClN2O2S — CID 5069748

IUPAC1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=S)c2ccc(-c3ccccc3Cl)o2)CC1
InChIInChI=1S/C17H17ClN2O2S/c1-12(21)19-8-10-20(11-9-19)17(23)16-7-6-15(22-16)13-4-2-3-5-14(13)18/h2-7H,8-11H2,1H3
InChIKeyNERYHWNBPYLNQU-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.44
Rot. Bonds2

About 1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone

1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone (PubChem CID 5069748) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone
PubChem CID5069748
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=S)c2ccc(-c3ccccc3Cl)o2)CC1
InChIInChI=1S/C17H17ClN2O2S/c1-12(21)19-8-10-20(11-9-19)17(23)16-7-6-15(22-16)13-4-2-3-5-14(13)18/h2-7H,8-11H2,1H3
InChIKeyNERYHWNBPYLNQU-UHFFFAOYSA-N
XLogP3.44
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.44
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-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione
CID 1292490
1-[4-[5-(2-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021600
5-(2-chlorophenyl)furan-2-carboxylic acid
CID 784625
[4-[5-(2-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 32532166
[5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione
CID 16957221
5-(2-chlorophenyl)-N-(4-methylpiperazin-1-yl)furan-2-carboxamide
CID 9075065
[5-(2-chlorophenyl)furan-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 42000409
[5-(2-chlorophenyl)furan-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 18105311
[5-(2-chlorophenyl)furan-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 40676181
(3S)-1-[5-(2-chlorophenyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 119113435
[5-(2,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
CID 746381
(4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone
CID 18157487

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone (CID 5069748) is 1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=S)c2ccc(-c3ccccc3Cl)o2)CC1.
What is the InChIKey of 1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone?
The InChIKey is NERYHWNBPYLNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-12(21)19-8-10-20(11-9-19)17(23)16-7-6-15(22-16)13-4-2-3-5-14(13)18/h2-7H,8-11H2,1H3.
What are the key properties of 1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone?
1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone has a molecular weight of 348.86 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2-chlorophenyl)furan-2-carbothioyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 5069748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).