(2,2-dimethyl-4-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone

C18H16N2OS — CID 6621502

IUPAC(2,2-dimethyl-4-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone
SMILESCC1(C)N=C(c2ccccc2)C(=S)N1C(=O)c1ccccc1
InChIInChI=1S/C18H16N2OS/c1-18(2)19-15(13-9-5-3-6-10-13)17(22)20(18)16(21)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyJPVUBDGBPXBWPU-UHFFFAOYSA-N
MW308.41 g/mol
LogP3.70
Rot. Bonds2

About (2,2-dimethyl-4-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone

(2,2-dimethyl-4-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone (PubChem CID 6621502) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is (2,2-dimethyl-4-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(2,2-dimethyl-4-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone
PubChem CID6621502
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name(2,2-dimethyl-4-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone
SMILESCC1(C)N=C(c2ccccc2)C(=S)N1C(=O)c1ccccc1
InChIInChI=1S/C18H16N2OS/c1-18(2)19-15(13-9-5-3-6-10-13)17(22)20(18)16(21)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyJPVUBDGBPXBWPU-UHFFFAOYSA-N
XLogP3.70
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 53.70
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-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone?
The IUPAC name of (2,2-dimethyl-4-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone (CID 6621502) is (2,2-dimethyl-4-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone.
What is the SMILES notation for (2,2-dimethyl-4-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone?
The canonical SMILES for (2,2-dimethyl-4-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone is CC1(C)N=C(c2ccccc2)C(=S)N1C(=O)c1ccccc1.
What is the InChIKey of (2,2-dimethyl-4-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone?
The InChIKey is JPVUBDGBPXBWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-18(2)19-15(13-9-5-3-6-10-13)17(22)20(18)16(21)14-11-7-4-8-12-14/h3-12H,1-2H3.
What are the key properties of (2,2-dimethyl-4-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone?
(2,2-dimethyl-4-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone has a molecular weight of 308.41 g/mol, XLogP of 3.70, 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-phenyl-5-sulfanylideneimidazol-1-yl)-phenylmethanone is sourced from PubChem (CID 6621502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).