[5-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione

C16H15Cl2NOS — CID 878151

IUPAC[5-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
SMILESS=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCCCC1
InChIInChI=1S/C16H15Cl2NOS/c17-12-5-4-11(10-13(12)18)14-6-7-15(20-14)16(21)19-8-2-1-3-9-19/h4-7,10H,1-3,8-9H2
InChIKeySFXIAQRTVLSMEJ-UHFFFAOYSA-N
MW340.28 g/mol
LogP5.41
Rot. Bonds2

About [5-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione

[5-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione (PubChem CID 878151) has the molecular formula C16H15Cl2NOS and a molecular weight of 340.28 g/mol. Its IUPAC name is [5-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name[5-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
PubChem CID878151
Molecular FormulaC16H15Cl2NOS
Molecular Weight340.28 g/mol
Exact Mass339.03
IUPAC Name[5-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
SMILESS=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCCCC1
InChIInChI=1S/C16H15Cl2NOS/c17-12-5-4-11(10-13(12)18)14-6-7-15(20-14)16(21)19-8-2-1-3-9-19/h4-7,10H,1-3,8-9H2
InChIKeySFXIAQRTVLSMEJ-UHFFFAOYSA-N
XLogP5.41
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.28
LogP ≤ 55.41
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-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione?
The IUPAC name of [5-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione (CID 878151) is [5-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione.
What is the SMILES notation for [5-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione?
The canonical SMILES for [5-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione is S=C(c1ccc(-c2ccc(Cl)c(Cl)c2)o1)N1CCCCC1.
What is the InChIKey of [5-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione?
The InChIKey is SFXIAQRTVLSMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NOS/c17-12-5-4-11(10-13(12)18)14-6-7-15(20-14)16(21)19-8-2-1-3-9-19/h4-7,10H,1-3,8-9H2.
What are the key properties of [5-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione?
[5-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione has a molecular weight of 340.28 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione is sourced from PubChem (CID 878151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).