but-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane

C17H30N2S — CID 142833292

IUPACbut-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane
SMILESC=CCC.CC.CC1=C(C)C(Cc2c[nH]c(=S)[nH]2)CC1
InChIInChI=1S/C11H16N2S.C4H8.C2H6/c1-7-3-4-9(8(7)2)5-10-6-12-11(14)13-10;1-3-4-2;1-2/h6,9H,3-5H2,1-2H3,(H2,12,13,14);3H,1,4H2,2H3;1-2H3
InChIKeyMYCAWUZXOBCYME-UHFFFAOYSA-N
MW294.51 g/mol
LogP5.97
Rot. Bonds3

About but-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane

but-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane (PubChem CID 142833292) has the molecular formula C17H30N2S and a molecular weight of 294.51 g/mol. Its IUPAC name is but-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane.

Molecular Properties

Compound Namebut-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane
PubChem CID142833292
Molecular FormulaC17H30N2S
Molecular Weight294.51 g/mol
Exact Mass294.21
IUPAC Namebut-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane
SMILESC=CCC.CC.CC1=C(C)C(Cc2c[nH]c(=S)[nH]2)CC1
InChIInChI=1S/C11H16N2S.C4H8.C2H6/c1-7-3-4-9(8(7)2)5-10-6-12-11(14)13-10;1-3-4-2;1-2/h6,9H,3-5H2,1-2H3,(H2,12,13,14);3H,1,4H2,2H3;1-2H3
InChIKeyMYCAWUZXOBCYME-UHFFFAOYSA-N
XLogP5.97
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.51
LogP ≤ 55.97
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'}

Analyze but-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane with MolForge

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Related Compounds

4-(Cyclopent-3-en-1-ylmethyl)-1H-imidazole-2(3H)-thione
CID 9815415
4-(1,2,3,4,5,6-Hexahydropentalen-1-ylmethyl)-1,3-dihydroimidazole-2-thione
CID 11543100
4-[(5-Fluoro-1,2,3,6-tetrahydroazulen-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 142833296
4-[[(1S)-2-[(2E,4E)-1,5-difluorohexa-2,4-dien-3-yl]cyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
CID 143208224
4-[[2-(6-Fluorocyclohexa-1,3-dien-1-yl)cyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
CID 143208299
4-[[2-(3-Fluorocyclohexa-1,5-dien-1-yl)cyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
CID 143208303
4-[(5E,8Z)-10-fluoro-6-methyldeca-5,8-dienyl]-1,3-dihydroimidazole-2-thione
CID 142833272
4-[[2-[(2E,4Z)-6-fluorohexa-2,4-dien-3-yl]-3-propan-2-ylcyclopent-2-en-1-yl]methyl]-1,3-dihydroimidazole-2-thione
CID 142833275
4-[(3-Methylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 11506623
4-[(2-Methylcyclohex-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione
CID 11543017
2H-Imidazole-2-thione, 4-[(2-ethyl-2-cyclohexen-1-YL)methyl]-1,3-dihydro-
CID 11572105
2H-Imidazole-2-thione, 4-[(3-ethyl-2-cyclopenten-1-YL)methyl]-1,3-dihydro-
CID 11637074

Frequently Asked Questions

What is the IUPAC name of but-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane?
The IUPAC name of but-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane (CID 142833292) is but-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane.
What is the SMILES notation for but-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane?
The canonical SMILES for but-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane is C=CCC.CC.CC1=C(C)C(Cc2c[nH]c(=S)[nH]2)CC1.
What is the InChIKey of but-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane?
The InChIKey is MYCAWUZXOBCYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S.C4H8.C2H6/c1-7-3-4-9(8(7)2)5-10-6-12-11(14)13-10;1-3-4-2;1-2/h6,9H,3-5H2,1-2H3,(H2,12,13,14);3H,1,4H2,2H3;1-2H3.
What are the key properties of but-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane?
but-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane has a molecular weight of 294.51 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;4-[(2,3-dimethylcyclopent-2-en-1-yl)methyl]-1,3-dihydroimidazole-2-thione;ethane is sourced from PubChem (CID 142833292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).