[4-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone

C18H16N2OS — CID 838691

IUPAC[4-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone
SMILESCc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1
InChIInChI=1S/C18H16N2OS/c1-13-8-10-16(11-9-13)20-14(2)12-19(18(20)22)17(21)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyFMSLHNBVUVIBRO-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.31
Rot. Bonds2

About [4-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone

[4-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone (PubChem CID 838691) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is [4-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone
PubChem CID838691
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name[4-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone
SMILESCc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1
InChIInChI=1S/C18H16N2OS/c1-13-8-10-16(11-9-13)20-14(2)12-19(18(20)22)17(21)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyFMSLHNBVUVIBRO-UHFFFAOYSA-N
XLogP4.31
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone?
The IUPAC name of [4-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone (CID 838691) is [4-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone.
What is the SMILES notation for [4-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone?
The canonical SMILES for [4-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone is Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1.
What is the InChIKey of [4-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone?
The InChIKey is FMSLHNBVUVIBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-13-8-10-16(11-9-13)20-14(2)12-19(18(20)22)17(21)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of [4-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone?
[4-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone has a molecular weight of 308.41 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(4-methylphenyl)-2-sulfanylideneimidazol-1-yl]-phenylmethanone is sourced from PubChem (CID 838691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).