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

C16H20N2O2S — CID 123555417

IUPACethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=S)NC1c1ccc(CC)cc1
InChIInChI=1S/C16H20N2O2S/c1-4-11-6-8-12(9-7-11)14-13(15(19)20-5-2)10(3)17-16(21)18-14/h6-9,13-14H,4-5H2,1-3H3,(H,18,21)
InChIKeyQZQYNWZUYZQVJM-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.82
Rot. Bonds4

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

ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 123555417) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID123555417
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Nameethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=S)NC1c1ccc(CC)cc1
InChIInChI=1S/C16H20N2O2S/c1-4-11-6-8-12(9-7-11)14-13(15(19)20-5-2)10(3)17-16(21)18-14/h6-9,13-14H,4-5H2,1-3H3,(H,18,21)
InChIKeyQZQYNWZUYZQVJM-UHFFFAOYSA-N
XLogP2.82
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.82
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

ethyl 6-(4-cyanophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91187960
ethyl 6-(1,3-benzodioxol-5-yl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91414655
propan-2-yl 6-(4-ethoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123901267
2-methoxyethyl 4-methyl-6-[4-(2-methylpropoxy)phenyl]-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170920961
ethyl 2-(4-hydroxyphenyl)-4-methyl-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
CID 11508094
(4-methylphenyl)methyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921266
prop-2-enyl 6-(3-methoxyphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123249918
ethyl 4-methyl-6-(2-phenylethenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 4921449
ethyl 6-(4-heptanoyloxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123418250
(4-methylphenyl)methyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123986493
ethyl (3S,4S)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7313765
methyl 6-(3-bromophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170920949

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 123555417) is ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(C)=NC(=S)NC1c1ccc(CC)cc1.
What is the InChIKey of ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QZQYNWZUYZQVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-4-11-6-8-12(9-7-11)14-13(15(19)20-5-2)10(3)17-16(21)18-14/h6-9,13-14H,4-5H2,1-3H3,(H,18,21).
What are the key properties of ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 304.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-ethylphenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 123555417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).