ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H20N2O2S — CID 10968729

IUPACethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1CCc1ccccc1
InChIInChI=1S/C16H20N2O2S/c1-3-20-15(19)14-11(2)17-16(21)18-13(14)10-9-12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3,(H2,17,18,21)
InChIKeyPMTXNJXIQKBFCG-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.30
Rot. Bonds5

About ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 10968729) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID10968729
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Nameethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1CCc1ccccc1
InChIInChI=1S/C16H20N2O2S/c1-3-20-15(19)14-11(2)17-16(21)18-13(14)10-9-12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3,(H2,17,18,21)
InChIKeyPMTXNJXIQKBFCG-UHFFFAOYSA-N
XLogP2.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
6-methyl-N-(4-methylphenyl)-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 10155745
benzyl 4-(4-ethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4094511
ethyl (4S)-4-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1302520
ethyl (4R)-4-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1302522
2-phenylethyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1048875
2-phenylethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2848294
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973617
2-methoxyethyl (4R)-6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7411085
ethyl (4S)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871390

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 10968729) is ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1CCc1ccccc1.
What is the InChIKey of ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PMTXNJXIQKBFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-20-15(19)14-11(2)17-16(21)18-13(14)10-9-12-7-5-4-6-8-12/h4-8,13H,3,9-10H2,1-2H3,(H2,17,18,21).
What are the key properties of ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 304.42 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-(2-phenylethyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10968729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).