3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione

C11H20N2S — CID 64864316

IUPAC3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCCC(C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C11H20N2S/c1-5-6-9(4)13-10(8(2)3)7-12-11(13)14/h7-9H,5-6H2,1-4H3,(H,12,14)
InChIKeyGQONQEAUPXBZLZ-UHFFFAOYSA-N
MW212.36 g/mol
LogP4.03
Rot. Bonds4

About 3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione

3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64864316) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64864316
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCCCC(C)n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C11H20N2S/c1-5-6-9(4)13-10(8(2)3)7-12-11(13)14/h7-9H,5-6H2,1-4H3,(H,12,14)
InChIKeyGQONQEAUPXBZLZ-UHFFFAOYSA-N
XLogP4.03
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-t-Butyl-1-isopropyl-1H-imidazole-2-thiol
CID 3845354
1-methyl-5-(propan-2-yl)-1H-imidazole-2-thiol
CID 12519161
4-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
CID 64863165
4-propan-2-yl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 64864926
4-propan-2-yl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926487
4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 113327980
3-(2,2-difluoroethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 115408213
4-propan-2-yl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
CID 115521521
3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 130774453
Foqodypmgycffc-uhfffaoysa-
CID 10889988
Nhgabqwkthvjmr-uhfffaoysa-
CID 10899340
1-cyclohexyl-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519165

Frequently Asked Questions

What is the IUPAC name of 3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione (CID 64864316) is 3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione is CCCC(C)n1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is GQONQEAUPXBZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-5-6-9(4)13-10(8(2)3)7-12-11(13)14/h7-9H,5-6H2,1-4H3,(H,12,14).
What are the key properties of 3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione?
3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 212.36 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-2-yl-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64864316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).