[2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone

C19H18N2OS — CID 50743917

IUPAC[2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone
SMILESCc1cccc(C2=NC(C)(C)N(C(=O)c3ccccc3)C2=S)c1
InChIInChI=1S/C19H18N2OS/c1-13-8-7-11-15(12-13)16-18(23)21(19(2,3)20-16)17(22)14-9-5-4-6-10-14/h4-12H,1-3H3
InChIKeyNSDHXLWYBVHILR-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.00
Rot. Bonds2

About [2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone

[2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone (PubChem CID 50743917) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is [2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone
PubChem CID50743917
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name[2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone
SMILESCc1cccc(C2=NC(C)(C)N(C(=O)c3ccccc3)C2=S)c1
InChIInChI=1S/C19H18N2OS/c1-13-8-7-11-15(12-13)16-18(23)21(19(2,3)20-16)17(22)14-9-5-4-6-10-14/h4-12H,1-3H3
InChIKeyNSDHXLWYBVHILR-UHFFFAOYSA-N
XLogP4.00
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone?
The IUPAC name of [2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone (CID 50743917) is [2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone.
What is the SMILES notation for [2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone?
The canonical SMILES for [2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone is Cc1cccc(C2=NC(C)(C)N(C(=O)c3ccccc3)C2=S)c1.
What is the InChIKey of [2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone?
The InChIKey is NSDHXLWYBVHILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-13-8-7-11-15(12-13)16-18(23)21(19(2,3)20-16)17(22)14-9-5-4-6-10-14/h4-12H,1-3H3.
What are the key properties of [2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone?
[2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone has a molecular weight of 322.43 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-(3-methylphenyl)-5-sulfanylideneimidazol-1-yl]-phenylmethanone is sourced from PubChem (CID 50743917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).