4-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione

C14H20N2S — CID 11608487

IUPAC4-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione
SMILESS=c1[nH]cc(CC2CCC3=C(CCCC3)C2)[nH]1
InChIInChI=1S/C14H20N2S/c17-14-15-9-13(16-14)8-10-5-6-11-3-1-2-4-12(11)7-10/h9-10H,1-8H2,(H2,15,16,17)
InChIKeyAQMJXHWNIFYTBG-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.29
Rot. Bonds2

About 4-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione

4-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione (PubChem CID 11608487) has the molecular formula C14H20N2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 4-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione
PubChem CID11608487
Molecular FormulaC14H20N2S
Molecular Weight248.39 g/mol
Exact Mass248.13
IUPAC Name4-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione
SMILESS=c1[nH]cc(CC2CCC3=C(CCCC3)C2)[nH]1
InChIInChI=1S/C14H20N2S/c17-14-15-9-13(16-14)8-10-5-6-11-3-1-2-4-12(11)7-10/h9-10H,1-8H2,(H2,15,16,17)
InChIKeyAQMJXHWNIFYTBG-UHFFFAOYSA-N
XLogP4.29
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione (CID 11608487) is 4-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione is S=c1[nH]cc(CC2CCC3=C(CCCC3)C2)[nH]1.
What is the InChIKey of 4-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione?
The InChIKey is AQMJXHWNIFYTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2S/c17-14-15-9-13(16-14)8-10-5-6-11-3-1-2-4-12(11)7-10/h9-10H,1-8H2,(H2,15,16,17).
What are the key properties of 4-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione?
4-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione has a molecular weight of 248.39 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,5,6,7,8-octahydronaphthalen-2-ylmethyl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 11608487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).