5-phenyl-3-(piperidin-1-ylmethylidene)thiophene-2-thione

C16H17NS2 — CID 15997442

IUPAC5-phenyl-3-(piperidin-1-ylmethylidene)thiophene-2-thione
SMILESS=C1SC(c2ccccc2)=CC1=CN1CCCCC1
InChIInChI=1S/C16H17NS2/c18-16-14(12-17-9-5-2-6-10-17)11-15(19-16)13-7-3-1-4-8-13/h1,3-4,7-8,11-12H,2,5-6,9-10H2
InChIKeyNTMPJKFRBMHGLN-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.47
Rot. Bonds2

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

5-phenyl-3-(piperidin-1-ylmethylidene)thiophene-2-thione (PubChem CID 15997442) has the molecular formula C16H17NS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 5-phenyl-3-(piperidin-1-ylmethylidene)thiophene-2-thione.

Molecular Properties

Compound Name5-phenyl-3-(piperidin-1-ylmethylidene)thiophene-2-thione
PubChem CID15997442
Molecular FormulaC16H17NS2
Molecular Weight287.45 g/mol
Exact Mass287.08
IUPAC Name5-phenyl-3-(piperidin-1-ylmethylidene)thiophene-2-thione
SMILESS=C1SC(c2ccccc2)=CC1=CN1CCCCC1
InChIInChI=1S/C16H17NS2/c18-16-14(12-17-9-5-2-6-10-17)11-15(19-16)13-7-3-1-4-8-13/h1,3-4,7-8,11-12H,2,5-6,9-10H2
InChIKeyNTMPJKFRBMHGLN-UHFFFAOYSA-N
XLogP4.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-(piperidin-1-ylmethylidene)thiophene-2-thione?
The IUPAC name of 5-phenyl-3-(piperidin-1-ylmethylidene)thiophene-2-thione (CID 15997442) is 5-phenyl-3-(piperidin-1-ylmethylidene)thiophene-2-thione.
What is the SMILES notation for 5-phenyl-3-(piperidin-1-ylmethylidene)thiophene-2-thione?
The canonical SMILES for 5-phenyl-3-(piperidin-1-ylmethylidene)thiophene-2-thione is S=C1SC(c2ccccc2)=CC1=CN1CCCCC1.
What is the InChIKey of 5-phenyl-3-(piperidin-1-ylmethylidene)thiophene-2-thione?
The InChIKey is NTMPJKFRBMHGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS2/c18-16-14(12-17-9-5-2-6-10-17)11-15(19-16)13-7-3-1-4-8-13/h1,3-4,7-8,11-12H,2,5-6,9-10H2.
What are the key properties of 5-phenyl-3-(piperidin-1-ylmethylidene)thiophene-2-thione?
5-phenyl-3-(piperidin-1-ylmethylidene)thiophene-2-thione has a molecular weight of 287.45 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-(piperidin-1-ylmethylidene)thiophene-2-thione is sourced from PubChem (CID 15997442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).