3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione

C13H16N2S2 — CID 64863925

IUPAC3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCSc1cccc(-n2c(C(C)C)c[nH]c2=S)c1
InChIInChI=1S/C13H16N2S2/c1-9(2)12-8-14-13(16)15(12)10-5-4-6-11(7-10)17-3/h4-9H,1-3H3,(H,14,16)
InChIKeyAPLLWVISAKZVJP-UHFFFAOYSA-N
MW264.42 g/mol
LogP4.38
Rot. Bonds3

About 3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione

3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863925) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863925
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC Name3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCSc1cccc(-n2c(C(C)C)c[nH]c2=S)c1
InChIInChI=1S/C13H16N2S2/c1-9(2)12-8-14-13(16)15(12)10-5-4-6-11(7-10)17-3/h4-9H,1-3H3,(H,14,16)
InChIKeyAPLLWVISAKZVJP-UHFFFAOYSA-N
XLogP4.38
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64865679
3-(1-benzothiophen-5-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 65473955
4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione
CID 81338745
4-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1H-imidazole-2-thione
CID 64865289
3-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863547
3-(2-chloro-4,6-difluorophenyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 83088250
3-(2-bromo-4-chlorophenyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 81274840
3-(3-methylsulfanylphenyl)imidazolidine-2,4-dione
CID 11435994
3-(3-butan-2-yloxyphenyl)-4-ethyl-1H-imidazole-2-thione
CID 81335677
3-benzyl-4-propan-2-yl-1H-imidazole-2-thione
CID 12519164
4-methyl-3-(4-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)benzonitrile
CID 64863946
4-tert-butyl-3-(3-methoxyphenyl)-1H-imidazole-2-thione
CID 81339220

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64863925) is 3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione is CSc1cccc(-n2c(C(C)C)c[nH]c2=S)c1.
What is the InChIKey of 3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is APLLWVISAKZVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-9(2)12-8-14-13(16)15(12)10-5-4-6-11(7-10)17-3/h4-9H,1-3H3,(H,14,16).
What are the key properties of 3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 264.42 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylphenyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).