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

C14H16N2O2S — CID 25397894

IUPACmethyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccccc2)NC(=S)N1
InChIInChI=1S/C14H16N2O2S/c1-3-10-11(13(17)18-2)12(16-14(19)15-10)9-7-5-4-6-8-9/h4-8,12H,3H2,1-2H3,(H2,15,16,19)/t12-/m0/s1
InChIKeyCADIXQWPBWRNGB-LBPRGKRZSA-N
MW276.36 g/mol
LogP2.04
Rot. Bonds3

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

methyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 25397894) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID25397894
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccccc2)NC(=S)N1
InChIInChI=1S/C14H16N2O2S/c1-3-10-11(13(17)18-2)12(16-14(19)15-10)9-7-5-4-6-8-9/h4-8,12H,3H2,1-2H3,(H2,15,16,19)/t12-/m0/s1
InChIKeyCADIXQWPBWRNGB-LBPRGKRZSA-N
XLogP2.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.04
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

methyl (4S)-6-ethyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10637260
methyl (4R)-6-ethyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652594
methyl (4R)-6-ethyl-4-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10517624
methyl (4S)-6-ethyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652587
methyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2728918
methyl (4R)-4-(2,6-dichlorophenyl)-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652620
methyl (4R)-4-(4-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7994370
methyl (4R)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-ethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9070053
methyl (4R)-6-propyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652450
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
methyl (4S)-4-(4-benzoyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160899
methyl 6-ethyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10755910

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 25397894) is methyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccccc2)NC(=S)N1.
What is the InChIKey of methyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CADIXQWPBWRNGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-3-10-11(13(17)18-2)12(16-14(19)15-10)9-7-5-4-6-8-9/h4-8,12H,3H2,1-2H3,(H2,15,16,19)/t12-/m0/s1.
What are the key properties of methyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 276.36 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-ethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 25397894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).