4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione

C13H18N2S — CID 71190867

IUPAC4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione
SMILESCC1=C(C)C([C@H](C)c2c[nH]c(=S)[nH]2)CC=C1
InChIInChI=1S/C13H18N2S/c1-8-5-4-6-11(9(8)2)10(3)12-7-14-13(16)15-12/h4-5,7,10-11H,6H2,1-3H3,(H2,14,15,16)/t10-,11?/m0/s1
InChIKeyVQLNYKGVKQZHPF-VUWPPUDQSA-N
MW234.37 g/mol
LogP4.09
Rot. Bonds2

About 4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione

4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione (PubChem CID 71190867) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione
PubChem CID71190867
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione
SMILESCC1=C(C)C([C@H](C)c2c[nH]c(=S)[nH]2)CC=C1
InChIInChI=1S/C13H18N2S/c1-8-5-4-6-11(9(8)2)10(3)12-7-14-13(16)15-12/h4-5,7,10-11H,6H2,1-3H3,(H2,14,15,16)/t10-,11?/m0/s1
InChIKeyVQLNYKGVKQZHPF-VUWPPUDQSA-N
XLogP4.09
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione (CID 71190867) is 4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione is CC1=C(C)C([C@H](C)c2c[nH]c(=S)[nH]2)CC=C1.
What is the InChIKey of 4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is VQLNYKGVKQZHPF-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H18N2S/c1-8-5-4-6-11(9(8)2)10(3)12-7-14-13(16)15-12/h4-5,7,10-11H,6H2,1-3H3,(H2,14,15,16)/t10-,11?/m0/s1.
What are the key properties of 4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione?
4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 234.37 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(2,3-dimethylcyclohexa-2,4-dien-1-yl)ethyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 71190867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).