[6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone

C19H18N2O2S — CID 11853779

IUPAC[6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2cccc(O)c2)NC(=S)N1C
InChIInChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)
InChIKeyJGBBILLMZPWNFU-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.41
Rot. Bonds3

About [6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone

[6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone (PubChem CID 11853779) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is [6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
PubChem CID11853779
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name[6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2cccc(O)c2)NC(=S)N1C
InChIInChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)
InChIKeyJGBBILLMZPWNFU-UHFFFAOYSA-N
XLogP3.41
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone (CID 11853779) is [6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone is CC1=C(C(=O)c2ccccc2)C(c2cccc(O)c2)NC(=S)N1C.
What is the InChIKey of [6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
The InChIKey is JGBBILLMZPWNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24).
What are the key properties of [6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone?
[6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone has a molecular weight of 338.43 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 11853779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).