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

C17H17Cl2NOS — CID 2018906

IUPAC[5-(2,4-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione
SMILESCC1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1
InChIInChI=1S/C17H17Cl2NOS/c1-11-6-8-20(9-7-11)17(22)16-5-4-15(21-16)13-3-2-12(18)10-14(13)19/h2-5,10-11H,6-9H2,1H3
InChIKeyDADSUKDVNXPZJC-UHFFFAOYSA-N
MW354.30 g/mol
LogP5.66
Rot. Bonds2

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

[5-(2,4-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione (PubChem CID 2018906) has the molecular formula C17H17Cl2NOS and a molecular weight of 354.30 g/mol. Its IUPAC name is [5-(2,4-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione.

Molecular Properties

Compound Name[5-(2,4-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione
PubChem CID2018906
Molecular FormulaC17H17Cl2NOS
Molecular Weight354.30 g/mol
Exact Mass353.04
IUPAC Name[5-(2,4-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione
SMILESCC1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1
InChIInChI=1S/C17H17Cl2NOS/c1-11-6-8-20(9-7-11)17(22)16-5-4-15(21-16)13-3-2-12(18)10-14(13)19/h2-5,10-11H,6-9H2,1H3
InChIKeyDADSUKDVNXPZJC-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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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione?
The IUPAC name of [5-(2,4-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione (CID 2018906) is [5-(2,4-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione.
What is the SMILES notation for [5-(2,4-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione?
The canonical SMILES for [5-(2,4-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione is CC1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1.
What is the InChIKey of [5-(2,4-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione?
The InChIKey is DADSUKDVNXPZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NOS/c1-11-6-8-20(9-7-11)17(22)16-5-4-15(21-16)13-3-2-12(18)10-14(13)19/h2-5,10-11H,6-9H2,1H3.
What are the key properties of [5-(2,4-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione?
[5-(2,4-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-(2,4-dichlorophenyl)furan-2-yl]-(4-methylpiperidin-1-yl)methanethione is sourced from PubChem (CID 2018906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).