1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole

C14H18N2S — CID 167992330

IUPAC1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole
SMILESCC(C)c1ccc(SCc2cncn2C)cc1
InChIInChI=1S/C14H18N2S/c1-11(2)12-4-6-14(7-5-12)17-9-13-8-15-10-16(13)3/h4-8,10-11H,9H2,1-3H3
InChIKeyAIGWMKNVEHFGQA-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.84
Rot. Bonds4

About 1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole

1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole (PubChem CID 167992330) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole.

Molecular Properties

Compound Name1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole
PubChem CID167992330
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole
SMILESCC(C)c1ccc(SCc2cncn2C)cc1
InChIInChI=1S/C14H18N2S/c1-11(2)12-4-6-14(7-5-12)17-9-13-8-15-10-16(13)3/h4-8,10-11H,9H2,1-3H3
InChIKeyAIGWMKNVEHFGQA-UHFFFAOYSA-N
XLogP3.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole?
The IUPAC name of 1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole (CID 167992330) is 1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole.
What is the SMILES notation for 1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole?
The canonical SMILES for 1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole is CC(C)c1ccc(SCc2cncn2C)cc1.
What is the InChIKey of 1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole?
The InChIKey is AIGWMKNVEHFGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-11(2)12-4-6-14(7-5-12)17-9-13-8-15-10-16(13)3/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole?
1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole has a molecular weight of 246.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]imidazole is sourced from PubChem (CID 167992330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).