[5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione

C17H17Cl2NOS — CID 16957221

IUPAC[5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione
SMILESCC1CCN(C(=S)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1
InChIInChI=1S/C17H17Cl2NOS/c1-11-7-9-20(10-8-11)17(22)15-6-5-14(21-15)12-3-2-4-13(18)16(12)19/h2-6,11H,7-10H2,1H3
InChIKeyNANXUJMUBUKJSP-UHFFFAOYSA-N
MW354.30 g/mol
LogP5.66
Rot. Bonds2

About [5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione

[5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione (PubChem CID 16957221) has the molecular formula C17H17Cl2NOS and a molecular weight of 354.30 g/mol. Its IUPAC name is [5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione.

Molecular Properties

Compound Name[5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione
PubChem CID16957221
Molecular FormulaC17H17Cl2NOS
Molecular Weight354.30 g/mol
Exact Mass353.04
IUPAC Name[5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione
SMILESCC1CCN(C(=S)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1
InChIInChI=1S/C17H17Cl2NOS/c1-11-7-9-20(10-8-11)17(22)15-6-5-14(21-15)12-3-2-4-13(18)16(12)19/h2-6,11H,7-10H2,1H3
InChIKeyNANXUJMUBUKJSP-UHFFFAOYSA-N
XLogP5.66
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.30
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chlorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanethione
CID 1292490
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 4566683
[5-(2-chlorophenyl)furan-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 18105311
[5-(2,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
CID 746381
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 17317714
1-[5-(2-chlorophenyl)furan-2-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119145
N-(4-chloro-2,5-dimethoxyphenyl)-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 1277633
[4-[5-(2,3-dichlorophenyl)furan-2-carbonyl]piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 42887896
[5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
CID 741694
5-(2,3-dichlorophenyl)-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide
CID 5070053
[5-(2-chlorophenyl)furan-2-yl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 42000409

Frequently Asked Questions

What is the IUPAC name of [5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione?
The IUPAC name of [5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione (CID 16957221) is [5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione.
What is the SMILES notation for [5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione?
The canonical SMILES for [5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione is CC1CCN(C(=S)c2ccc(-c3cccc(Cl)c3Cl)o2)CC1.
What is the InChIKey of [5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione?
The InChIKey is NANXUJMUBUKJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NOS/c1-11-7-9-20(10-8-11)17(22)15-6-5-14(21-15)12-3-2-4-13(18)16(12)19/h2-6,11H,7-10H2,1H3.
What are the key properties of [5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione?
[5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione has a molecular weight of 354.30 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione is sourced from PubChem (CID 16957221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).