4-(1,2,3,4,5,6-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione

C12H16N2S — CID 11543100

IUPAC4-(1,2,3,4,5,6-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione
SMILESS=c1[nH]cc(CC2CCC3=C2CCC3)[nH]1
InChIInChI=1S/C12H16N2S/c15-12-13-7-10(14-12)6-9-5-4-8-2-1-3-11(8)9/h7,9H,1-6H2,(H2,13,14,15)
InChIKeyLXRVODJEONQBGT-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.51
Rot. Bonds2

About 4-(1,2,3,4,5,6-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione

4-(1,2,3,4,5,6-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione (PubChem CID 11543100) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-(1,2,3,4,5,6-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(1,2,3,4,5,6-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione
PubChem CID11543100
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name4-(1,2,3,4,5,6-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione
SMILESS=c1[nH]cc(CC2CCC3=C2CCC3)[nH]1
InChIInChI=1S/C12H16N2S/c15-12-13-7-10(14-12)6-9-5-4-8-2-1-3-11(8)9/h7,9H,1-6H2,(H2,13,14,15)
InChIKeyLXRVODJEONQBGT-UHFFFAOYSA-N
XLogP3.51
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.51
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-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(1,2,3,4,5,6-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione (CID 11543100) is 4-(1,2,3,4,5,6-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(1,2,3,4,5,6-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(1,2,3,4,5,6-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione is S=c1[nH]cc(CC2CCC3=C2CCC3)[nH]1.
What is the InChIKey of 4-(1,2,3,4,5,6-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione?
The InChIKey is LXRVODJEONQBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c15-12-13-7-10(14-12)6-9-5-4-8-2-1-3-11(8)9/h7,9H,1-6H2,(H2,13,14,15).
What are the key properties of 4-(1,2,3,4,5,6-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione?
4-(1,2,3,4,5,6-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione has a molecular weight of 220.34 g/mol, XLogP of 3.51, 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-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 11543100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).