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

C15H13Cl2NOS — CID 936298

IUPAC[5-(2,4-dichlorophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione
SMILESS=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCCC1
InChIInChI=1S/C15H13Cl2NOS/c16-10-3-4-11(12(17)9-10)13-5-6-14(19-13)15(20)18-7-1-2-8-18/h3-6,9H,1-2,7-8H2
InChIKeyULKYDTRSNLUUPP-UHFFFAOYSA-N
MW326.25 g/mol
LogP5.02
Rot. Bonds2

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

[5-(2,4-dichlorophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione (PubChem CID 936298) has the molecular formula C15H13Cl2NOS and a molecular weight of 326.25 g/mol. Its IUPAC name is [5-(2,4-dichlorophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[5-(2,4-dichlorophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione
PubChem CID936298
Molecular FormulaC15H13Cl2NOS
Molecular Weight326.25 g/mol
Exact Mass325.01
IUPAC Name[5-(2,4-dichlorophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione
SMILESS=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCCC1
InChIInChI=1S/C15H13Cl2NOS/c16-10-3-4-11(12(17)9-10)13-5-6-14(19-13)15(20)18-7-1-2-8-18/h3-6,9H,1-2,7-8H2
InChIKeyULKYDTRSNLUUPP-UHFFFAOYSA-N
XLogP5.02
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.25
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [5-(2,4-dichlorophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione (CID 936298) is [5-(2,4-dichlorophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [5-(2,4-dichlorophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [5-(2,4-dichlorophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione is S=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCCC1.
What is the InChIKey of [5-(2,4-dichlorophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione?
The InChIKey is ULKYDTRSNLUUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NOS/c16-10-3-4-11(12(17)9-10)13-5-6-14(19-13)15(20)18-7-1-2-8-18/h3-6,9H,1-2,7-8H2.
What are the key properties of [5-(2,4-dichlorophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione?
[5-(2,4-dichlorophenyl)furan-2-yl]-pyrrolidin-1-ylmethanethione has a molecular weight of 326.25 g/mol, XLogP of 5.02, 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]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 936298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).