3-methyl-4-(3-methylbut-2-enyl)-5-prop-2-enyl-1H-imidazole-2-thione

C12H18N2S — CID 50936786

IUPAC3-methyl-4-(3-methylbut-2-enyl)-5-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCc1[nH]c(=S)n(C)c1CC=C(C)C
InChIInChI=1S/C12H18N2S/c1-5-6-10-11(8-7-9(2)3)14(4)12(15)13-10/h5,7H,1,6,8H2,2-4H3,(H,13,15)
InChIKeySRQWEYQYHORVEY-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.32
Rot. Bonds4

About 3-methyl-4-(3-methylbut-2-enyl)-5-prop-2-enyl-1H-imidazole-2-thione

3-methyl-4-(3-methylbut-2-enyl)-5-prop-2-enyl-1H-imidazole-2-thione (PubChem CID 50936786) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 3-methyl-4-(3-methylbut-2-enyl)-5-prop-2-enyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-methyl-4-(3-methylbut-2-enyl)-5-prop-2-enyl-1H-imidazole-2-thione
PubChem CID50936786
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name3-methyl-4-(3-methylbut-2-enyl)-5-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCc1[nH]c(=S)n(C)c1CC=C(C)C
InChIInChI=1S/C12H18N2S/c1-5-6-10-11(8-7-9(2)3)14(4)12(15)13-10/h5,7H,1,6,8H2,2-4H3,(H,13,15)
InChIKeySRQWEYQYHORVEY-UHFFFAOYSA-N
XLogP3.32
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3,5-dimethyl-4-prop-2-enyl-1H-imidazole-2-thione
CID 59931580
3,4-dimethyl-5-propan-2-yl-1H-imidazole-2-thione
CID 89411299
4,5-Bis(prop-2-enyl)-1,3-dihydroimidazole-2-thione
CID 140241120
3,4,5-tris(prop-2-enyl)-1H-imidazole-2-thione
CID 140241124
4-methyl-5-[(2Z)-penta-2,4-dien-2-yl]-1,3-dihydroimidazole-2-thione
CID 141914988
3,5-dimethyl-4-propan-2-yl-1H-imidazole-2-thione
CID 169893252
3-methyl-4,5-di(propan-2-yl)-1H-imidazole-2-thione
CID 10035638
4-Methyl-5-prop-2-enyl-1,3-dihydroimidazole-2-thione
CID 130006811
3,5-bis[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-imidazole-2-thione
CID 163368828

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylbut-2-enyl)-5-prop-2-enyl-1H-imidazole-2-thione?
The IUPAC name of 3-methyl-4-(3-methylbut-2-enyl)-5-prop-2-enyl-1H-imidazole-2-thione (CID 50936786) is 3-methyl-4-(3-methylbut-2-enyl)-5-prop-2-enyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-methyl-4-(3-methylbut-2-enyl)-5-prop-2-enyl-1H-imidazole-2-thione?
The canonical SMILES for 3-methyl-4-(3-methylbut-2-enyl)-5-prop-2-enyl-1H-imidazole-2-thione is C=CCc1[nH]c(=S)n(C)c1CC=C(C)C.
What is the InChIKey of 3-methyl-4-(3-methylbut-2-enyl)-5-prop-2-enyl-1H-imidazole-2-thione?
The InChIKey is SRQWEYQYHORVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-5-6-10-11(8-7-9(2)3)14(4)12(15)13-10/h5,7H,1,6,8H2,2-4H3,(H,13,15).
What are the key properties of 3-methyl-4-(3-methylbut-2-enyl)-5-prop-2-enyl-1H-imidazole-2-thione?
3-methyl-4-(3-methylbut-2-enyl)-5-prop-2-enyl-1H-imidazole-2-thione has a molecular weight of 222.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylbut-2-enyl)-5-prop-2-enyl-1H-imidazole-2-thione is sourced from PubChem (CID 50936786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).