(3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione

C16H17NOS — CID 6295933

IUPAC(3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione
SMILESS=C1OC(c2ccccc2)=C/C1=C\N1CCCCC1
InChIInChI=1S/C16H17NOS/c19-16-14(12-17-9-5-2-6-10-17)11-15(18-16)13-7-3-1-4-8-13/h1,3-4,7-8,11-12H,2,5-6,9-10H2/b14-12+
InChIKeyHNNJIAJYHGWCMT-WYMLVPIESA-N
MW271.38 g/mol
LogP3.75
Rot. Bonds2

About (3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione

(3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione (PubChem CID 6295933) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is (3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione.

Molecular Properties

Compound Name(3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione
PubChem CID6295933
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC Name(3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione
SMILESS=C1OC(c2ccccc2)=C/C1=C\N1CCCCC1
InChIInChI=1S/C16H17NOS/c19-16-14(12-17-9-5-2-6-10-17)11-15(18-16)13-7-3-1-4-8-13/h1,3-4,7-8,11-12H,2,5-6,9-10H2/b14-12+
InChIKeyHNNJIAJYHGWCMT-WYMLVPIESA-N
XLogP3.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(Phenylmethoxy)-4-piperidylbut-2-yne, chloride
CID 16192747
(3Z)-5-phenyl-3-(piperidin-1-ylmethylene)furan-2(3H)-one
CID 3242307
Piperidine, 1-(4-(benzyloxy)-2-butynyl)-
CID 201478
1-(4-Phenylmethoxybutyl)piperidine
CID 54129740
Furane-2(3H)-thione, 3-dimethylaminomethylene-5-phenyl-
CID 5363057
1-[(E)-3-methyl-4-phenylmethoxybut-2-enyl]piperidine
CID 14658333
(3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-one
CID 6004151
(e)-3-[(Dimethylamino)methylidene]-5-phenylfuran-2(3h)-thione
CID 6188101
1-Methyl-4-benzoxypiperidine
CID 12796423
1-[(E,3R)-3-methyl-4-phenylmethoxybut-1-enyl]piperidine
CID 14658364
Piperidine, 1-((phenylmethoxy)methyl)-
CID 13202369
5-Phenyl-2-piperidin-1-ium-1-ylidene-1,3-oxathiole-4-thiolate
CID 13524587

Frequently Asked Questions

What is the IUPAC name of (3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione?
The IUPAC name of (3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione (CID 6295933) is (3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione.
What is the SMILES notation for (3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione?
The canonical SMILES for (3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione is S=C1OC(c2ccccc2)=C/C1=C\N1CCCCC1.
What is the InChIKey of (3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione?
The InChIKey is HNNJIAJYHGWCMT-WYMLVPIESA-N. The full InChI is InChI=1S/C16H17NOS/c19-16-14(12-17-9-5-2-6-10-17)11-15(18-16)13-7-3-1-4-8-13/h1,3-4,7-8,11-12H,2,5-6,9-10H2/b14-12+.
What are the key properties of (3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione?
(3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione has a molecular weight of 271.38 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-phenyl-3-(piperidin-1-ylmethylidene)furan-2-thione is sourced from PubChem (CID 6295933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).