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

C12H16N2S — CID 58669014

IUPAC4-(1,3a,4,5,6,6a-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione
SMILESS=c1[nH]cc(CC2C=CC3CCCC32)[nH]1
InChIInChI=1S/C12H16N2S/c15-12-13-7-10(14-12)6-9-5-4-8-2-1-3-11(8)9/h4-5,7-9,11H,1-3,6H2,(H2,13,14,15)
InChIKeyBLDQZDRZCRXDMX-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.22
Rot. Bonds2

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

4-(1,3a,4,5,6,6a-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione (PubChem CID 58669014) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-(1,3a,4,5,6,6a-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(1,3a,4,5,6,6a-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione
PubChem CID58669014
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name4-(1,3a,4,5,6,6a-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione
SMILESS=c1[nH]cc(CC2C=CC3CCCC32)[nH]1
InChIInChI=1S/C12H16N2S/c15-12-13-7-10(14-12)6-9-5-4-8-2-1-3-11(8)9/h4-5,7-9,11H,1-3,6H2,(H2,13,14,15)
InChIKeyBLDQZDRZCRXDMX-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
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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Related Compounds

4-(1,2,3,4,5,6-Hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 11543100
4-[[2-(6-Fluorocyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
CID 143208299
2H-Imidazole-2-thione, 4-[(3-ethyl-2-cyclopenten-1-YL)methyl]-1,3-dihydro-
CID 11637074
4-(Cyclohex-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 11644077
4-(1-Cyclopent-2-en-1-ylbut-3-enyl)-1,3-dihydroimidazole-2-thione
CID 21986085
2H-Imidazole-2-thione, 4-[(4-ethyl-3-cyclohexen-1-YL)methyl]-1,3-dihydro-
CID 21986160
4-[[2-(2-Methylpropyl)cyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
CID 21986209
4-(Cyclopent-2-en-1-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 87693755
4-[(2-Methylcyclopentyl)methyl]-1,3-dihydroimidazole-2-thione
CID 88917736
4-(1-Cyclopent-2-en-1-yl-2,2-dimethylpropyl)-1,3-dihydroimidazole-2-thione
CID 90716664
4-(1-Cyclohex-2-en-1-ylpropyl)-1,3-dihydroimidazole-2-thione
CID 91403810
4-(1-Cyclopent-2-en-1-ylprop-2-enyl)-1,3-dihydroimidazole-2-thione
CID 91517243

Frequently Asked Questions

What is the IUPAC name of 4-(1,3a,4,5,6,6a-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(1,3a,4,5,6,6a-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione (CID 58669014) is 4-(1,3a,4,5,6,6a-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(1,3a,4,5,6,6a-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(1,3a,4,5,6,6a-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione is S=c1[nH]cc(CC2C=CC3CCCC32)[nH]1.
What is the InChIKey of 4-(1,3a,4,5,6,6a-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione?
The InChIKey is BLDQZDRZCRXDMX-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/h4-5,7-9,11H,1-3,6H2,(H2,13,14,15).
What are the key properties of 4-(1,3a,4,5,6,6a-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione?
4-(1,3a,4,5,6,6a-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione has a molecular weight of 220.34 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3a,4,5,6,6a-hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 58669014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).