5-benzyl-4-propan-2-yl-2-propan-2-ylsulfanyl-1H-imidazole

C16H22N2S — CID 11086980

IUPAC5-benzyl-4-propan-2-yl-2-propan-2-ylsulfanyl-1H-imidazole
SMILESCC(C)Sc1nc(C(C)C)c(Cc2ccccc2)[nH]1
InChIInChI=1S/C16H22N2S/c1-11(2)15-14(10-13-8-6-5-7-9-13)17-16(18-15)19-12(3)4/h5-9,11-12H,10H2,1-4H3,(H,17,18)
InChIKeyMPDAPCATVKRQJZ-UHFFFAOYSA-N
MW274.43 g/mol
LogP4.62
Rot. Bonds5

About 5-benzyl-4-propan-2-yl-2-propan-2-ylsulfanyl-1H-imidazole

5-benzyl-4-propan-2-yl-2-propan-2-ylsulfanyl-1H-imidazole (PubChem CID 11086980) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 5-benzyl-4-propan-2-yl-2-propan-2-ylsulfanyl-1H-imidazole.

Molecular Properties

Compound Name5-benzyl-4-propan-2-yl-2-propan-2-ylsulfanyl-1H-imidazole
PubChem CID11086980
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name5-benzyl-4-propan-2-yl-2-propan-2-ylsulfanyl-1H-imidazole
SMILESCC(C)Sc1nc(C(C)C)c(Cc2ccccc2)[nH]1
InChIInChI=1S/C16H22N2S/c1-11(2)15-14(10-13-8-6-5-7-9-13)17-16(18-15)19-12(3)4/h5-9,11-12H,10H2,1-4H3,(H,17,18)
InChIKeyMPDAPCATVKRQJZ-UHFFFAOYSA-N
XLogP4.62
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-propan-2-yl-2-propan-2-ylsulfanyl-1H-imidazole?
The IUPAC name of 5-benzyl-4-propan-2-yl-2-propan-2-ylsulfanyl-1H-imidazole (CID 11086980) is 5-benzyl-4-propan-2-yl-2-propan-2-ylsulfanyl-1H-imidazole.
What is the SMILES notation for 5-benzyl-4-propan-2-yl-2-propan-2-ylsulfanyl-1H-imidazole?
The canonical SMILES for 5-benzyl-4-propan-2-yl-2-propan-2-ylsulfanyl-1H-imidazole is CC(C)Sc1nc(C(C)C)c(Cc2ccccc2)[nH]1.
What is the InChIKey of 5-benzyl-4-propan-2-yl-2-propan-2-ylsulfanyl-1H-imidazole?
The InChIKey is MPDAPCATVKRQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-11(2)15-14(10-13-8-6-5-7-9-13)17-16(18-15)19-12(3)4/h5-9,11-12H,10H2,1-4H3,(H,17,18).
What are the key properties of 5-benzyl-4-propan-2-yl-2-propan-2-ylsulfanyl-1H-imidazole?
5-benzyl-4-propan-2-yl-2-propan-2-ylsulfanyl-1H-imidazole has a molecular weight of 274.43 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-propan-2-yl-2-propan-2-ylsulfanyl-1H-imidazole is sourced from PubChem (CID 11086980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).