[5-(4-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione

C16H16ClNOS — CID 796821

IUPAC[5-(4-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
SMILESS=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCCCC1
InChIInChI=1S/C16H16ClNOS/c17-13-6-4-12(5-7-13)14-8-9-15(19-14)16(20)18-10-2-1-3-11-18/h4-9H,1-3,10-11H2
InChIKeyOBWNESFOIWOSHR-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.76
Rot. Bonds2

About [5-(4-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione

[5-(4-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione (PubChem CID 796821) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is [5-(4-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name[5-(4-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
PubChem CID796821
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name[5-(4-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
SMILESS=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCCCC1
InChIInChI=1S/C16H16ClNOS/c17-13-6-4-12(5-7-13)14-8-9-15(19-14)16(20)18-10-2-1-3-11-18/h4-9H,1-3,10-11H2
InChIKeyOBWNESFOIWOSHR-UHFFFAOYSA-N
XLogP4.76
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.76
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-(4-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione?
The IUPAC name of [5-(4-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione (CID 796821) is [5-(4-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione.
What is the SMILES notation for [5-(4-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione?
The canonical SMILES for [5-(4-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione is S=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCCCC1.
What is the InChIKey of [5-(4-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione?
The InChIKey is OBWNESFOIWOSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c17-13-6-4-12(5-7-13)14-8-9-15(19-14)16(20)18-10-2-1-3-11-18/h4-9H,1-3,10-11H2.
What are the key properties of [5-(4-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione?
[5-(4-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione has a molecular weight of 305.83 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione is sourced from PubChem (CID 796821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).