ethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

C16H18N2O2S — CID 4921449

IUPACethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=S)NC1C=Cc1ccccc1
InChIInChI=1S/C16H18N2O2S/c1-3-20-15(19)14-11(2)17-16(21)18-13(14)10-9-12-7-5-4-6-8-12/h4-10,13-14H,3H2,1-2H3,(H,18,21)
InChIKeyJDFVTFTWJCZLDH-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.60
Rot. Bonds4

About ethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4921449) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is ethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4921449
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Nameethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=S)NC1C=Cc1ccccc1
InChIInChI=1S/C16H18N2O2S/c1-3-20-15(19)14-11(2)17-16(21)18-13(14)10-9-12-7-5-4-6-8-12/h4-10,13-14H,3H2,1-2H3,(H,18,21)
InChIKeyJDFVTFTWJCZLDH-UHFFFAOYSA-N
XLogP2.60
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (5R,6R)-4-methylidene-6-[(E)-2-phenylethenyl]-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2186534
ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123555417
diethyl (4R,5R)-2-(2-phenylethenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 54092539
diethyl 6-(furan-3-yl)-2-methyl-4-[(E)-2-phenylethenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91929477
ethyl N-[2-oxo-4-(2-phenylethenyl)azetidin-3-yl]carbamate
CID 70500389
ethyl 6-(4-cyanophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91187960
(4-phenylphenyl)methyl 6-(hydroxymethyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91191435
ethyl (4S)-4-[(E)-2-phenylethenyl]-6-propan-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 155552588
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91414655
ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate
CID 91748647
3-ethyl-4-(2-phenylethenyl)azetidin-2-one
CID 54427704
ethyl carbamate;stilbene
CID 175156091

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 4921449) is ethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(C)=NC(=S)NC1C=Cc1ccccc1.
What is the InChIKey of ethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JDFVTFTWJCZLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-3-20-15(19)14-11(2)17-16(21)18-13(14)10-9-12-7-5-4-6-8-12/h4-10,13-14H,3H2,1-2H3,(H,18,21).
What are the key properties of ethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4921449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).