ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C15H17FN2O2S — CID 19256451

IUPACethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(F)c1
InChIInChI=1S/C15H17FN2O2S/c1-4-20-14(19)12-9(2)18(3)15(21)17-13(12)10-6-5-7-11(16)8-10/h5-8,13H,4H2,1-3H3,(H,17,21)
InChIKeyFYKKYMBGHYQNRI-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.52
Rot. Bonds3

About ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 19256451) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID19256451
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Nameethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(F)c1
InChIInChI=1S/C15H17FN2O2S/c1-4-20-14(19)12-9(2)18(3)15(21)17-13(12)10-6-5-7-11(16)8-10/h5-8,13H,4H2,1-3H3,(H,17,21)
InChIKeyFYKKYMBGHYQNRI-UHFFFAOYSA-N
XLogP2.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.52
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 (6R)-6-(3-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694277
ethyl (6R)-6-(3-fluorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449475
ethyl 6-[3-(cyclopropanecarbonylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763347
2-methoxyethyl (6S)-6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518054
ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4006461
ethyl (6R)-6-(4-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 812811
ethyl 6-[3-(cyclohexylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3562397
ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3355287
ethyl 6-[3-[(3,4-dichlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4648540
ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3929938
ethyl 3-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 10916697
(6R)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8650834

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 19256451) is ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C)C(=S)NC1c1cccc(F)c1.
What is the InChIKey of ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is FYKKYMBGHYQNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-4-20-14(19)12-9(2)18(3)15(21)17-13(12)10-6-5-7-11(16)8-10/h5-8,13H,4H2,1-3H3,(H,17,21).
What are the key properties of ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 19256451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).