[5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione

C16H16ClNOS — CID 741694

IUPAC[5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
SMILESS=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCCCC1
InChIInChI=1S/C16H16ClNOS/c17-13-6-4-5-12(11-13)14-7-8-15(19-14)16(20)18-9-2-1-3-10-18/h4-8,11H,1-3,9-10H2
InChIKeyYZTBTZNAEKVACW-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.76
Rot. Bonds2

About [5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione

[5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione (PubChem CID 741694) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is [5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione.

Molecular Properties

Compound Name[5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
PubChem CID741694
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name[5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
SMILESS=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCCCC1
InChIInChI=1S/C16H16ClNOS/c17-13-6-4-5-12(11-13)14-7-8-15(19-14)16(20)18-9-2-1-3-10-18/h4-8,11H,1-3,9-10H2
InChIKeyYZTBTZNAEKVACW-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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Related Compounds

[5-(2,4-dichlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
CID 746381
2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid
CID 126210364
[5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione
CID 3548019
[5-(3-chlorophenyl)furan-2-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 44585641
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione
CID 16957254
5-(3-chlorophenyl)-N-(2-piperidin-1-ylphenyl)furan-2-carboxamide
CID 3656622
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione
CID 1323906
5-[3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 72884179
5-(3-chlorophenyl)-N-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazine-1-carbothioyl]furan-2-carboxamide
CID 3333747
5-(3-chlorophenyl)-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115725
[5-(3-chloro-4-methylphenyl)furan-2-yl]-(4-phenylpiperazin-1-yl)methanethione
CID 16957260
[5-(2,5-dichlorophenyl)furan-2-yl]-morpholin-4-ylmethanethione
CID 786411

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione?
The IUPAC name of [5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione (CID 741694) is [5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione.
What is the SMILES notation for [5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione?
The canonical SMILES for [5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione is S=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCCCC1.
What is the InChIKey of [5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione?
The InChIKey is YZTBTZNAEKVACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c17-13-6-4-5-12(11-13)14-7-8-15(19-14)16(20)18-9-2-1-3-10-18/h4-8,11H,1-3,9-10H2.
What are the key properties of [5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione?
[5-(3-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-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione is sourced from PubChem (CID 741694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).