2-(6-benzylsulfanylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-imidazole

C16H18N2S — CID 142160802

IUPAC2-(6-benzylsulfanylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-imidazole
SMILESC1=CC(SCc2ccccc2)C(C2=NCCN2)C=C1
InChIInChI=1S/C16H18N2S/c1-2-6-13(7-3-1)12-19-15-9-5-4-8-14(15)16-17-10-11-18-16/h1-9,14-15H,10-12H2,(H,17,18)
InChIKeyLYFRAFOXDLYWQL-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.03
Rot. Bonds4

About 2-(6-benzylsulfanylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-imidazole

2-(6-benzylsulfanylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-imidazole (PubChem CID 142160802) has the molecular formula C16H18N2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-(6-benzylsulfanylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2-(6-benzylsulfanylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-imidazole
PubChem CID142160802
Molecular FormulaC16H18N2S
Molecular Weight270.40 g/mol
Exact Mass270.12
IUPAC Name2-(6-benzylsulfanylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-imidazole
SMILESC1=CC(SCc2ccccc2)C(C2=NCCN2)C=C1
InChIInChI=1S/C16H18N2S/c1-2-6-13(7-3-1)12-19-15-9-5-4-8-14(15)16-17-10-11-18-16/h1-9,14-15H,10-12H2,(H,17,18)
InChIKeyLYFRAFOXDLYWQL-UHFFFAOYSA-N
XLogP3.03
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-benzylsulfanylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-imidazole?
The IUPAC name of 2-(6-benzylsulfanylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-imidazole (CID 142160802) is 2-(6-benzylsulfanylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2-(6-benzylsulfanylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2-(6-benzylsulfanylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-imidazole is C1=CC(SCc2ccccc2)C(C2=NCCN2)C=C1.
What is the InChIKey of 2-(6-benzylsulfanylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-imidazole?
The InChIKey is LYFRAFOXDLYWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S/c1-2-6-13(7-3-1)12-19-15-9-5-4-8-14(15)16-17-10-11-18-16/h1-9,14-15H,10-12H2,(H,17,18).
What are the key properties of 2-(6-benzylsulfanylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-imidazole?
2-(6-benzylsulfanylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-imidazole has a molecular weight of 270.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzylsulfanylcyclohexa-2,4-dien-1-yl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 142160802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).