4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione

C10H16N2S — CID 12519166

IUPAC4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C10H16N2S/c1-5-6-12-8(10(2,3)4)7-11-9(12)13/h5,7H,1,6H2,2-4H3,(H,11,13)
InChIKeyXXKQQOGHKYUMRY-UHFFFAOYSA-N
MW196.32 g/mol
LogP3.03
Rot. Bonds2

About 4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione

4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione (PubChem CID 12519166) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione
PubChem CID12519166
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(C(C)(C)C)c[nH]c1=S
InChIInChI=1S/C10H16N2S/c1-5-6-12-8(10(2,3)4)7-11-9(12)13/h5,7H,1,6H2,2-4H3,(H,11,13)
InChIKeyXXKQQOGHKYUMRY-UHFFFAOYSA-N
XLogP3.03
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.03
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

4-t-Butyl-1-isopropyl-1H-imidazole-2-thiol
CID 3845354
4-methyl-3-prop-2-enyl-1H-imidazole-2-thione
CID 135030229
Nhgabqwkthvjmr-uhfffaoysa-
CID 10899340
5-tert-butyl-1-methyl-1,3-dihydro-2H-imidazole-2-thione
CID 12519160
2H-imidazole-2-thione, 1,3-dihydro-5-(1-methylethyl)-1-(2-propen-1-yl)-
CID 12519167
4-tert-butyl-3-propan-2-yl-1H-imidazole-2-thione
CID 22915003
3-tert-butyl-5-ethyl-1H-imidazole-2-thione
CID 58957446
4-Methyl-1,3-dipropyl-1,4-dihydropyrimidin-1-ium-2-thione chloride
CID 87882222
5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione
CID 123854299
Trimethyl-[2-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)ethyl]azanium
CID 137464291
3,5-bis(prop-2-enyl)-1H-imidazole-2-thione
CID 140241123
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione
CID 143721268

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione?
The IUPAC name of 4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione (CID 12519166) is 4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione.
What is the SMILES notation for 4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione?
The canonical SMILES for 4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione is C=CCn1c(C(C)(C)C)c[nH]c1=S.
What is the InChIKey of 4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione?
The InChIKey is XXKQQOGHKYUMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-5-6-12-8(10(2,3)4)7-11-9(12)13/h5,7H,1,6H2,2-4H3,(H,11,13).
What are the key properties of 4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione?
4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione has a molecular weight of 196.32 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione is sourced from PubChem (CID 12519166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).