4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione

C14H16N2S2 — CID 80586288

IUPAC4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]cc(-c2ccccc2)n1CC1CCCS1
InChIInChI=1S/C14H16N2S2/c17-14-15-9-13(11-5-2-1-3-6-11)16(14)10-12-7-4-8-18-12/h1-3,5-6,9,12H,4,7-8,10H2,(H,15,17)
InChIKeyPUSWUHLBAJYJJS-UHFFFAOYSA-N
MW276.43 g/mol
LogP4.11
Rot. Bonds3

About 4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione

4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione (PubChem CID 80586288) has the molecular formula C14H16N2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is 4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione
PubChem CID80586288
Molecular FormulaC14H16N2S2
Molecular Weight276.43 g/mol
Exact Mass276.08
IUPAC Name4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]cc(-c2ccccc2)n1CC1CCCS1
InChIInChI=1S/C14H16N2S2/c17-14-15-9-13(11-5-2-1-3-6-11)16(14)10-12-7-4-8-18-12/h1-3,5-6,9,12H,4,7-8,10H2,(H,15,17)
InChIKeyPUSWUHLBAJYJJS-UHFFFAOYSA-N
XLogP4.11
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione (CID 80586288) is 4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione is S=c1[nH]cc(-c2ccccc2)n1CC1CCCS1.
What is the InChIKey of 4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is PUSWUHLBAJYJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S2/c17-14-15-9-13(11-5-2-1-3-6-11)16(14)10-12-7-4-8-18-12/h1-3,5-6,9,12H,4,7-8,10H2,(H,15,17).
What are the key properties of 4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione?
4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 276.43 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 80586288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).