methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C20H20N2O2S — CID 24793310

IUPACmethyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1ccccc1
InChIInChI=1S/C20H20N2O2S/c1-14-17(19(23)24-2)18(16-11-7-4-8-12-16)21-20(25)22(14)13-15-9-5-3-6-10-15/h3-12,18H,13H2,1-2H3,(H,21,25)/t18-/m0/s1
InChIKeyKNAPOJPJFWLPAB-SFHVURJKSA-N
MW352.46 g/mol
LogP3.57
Rot. Bonds4

About methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24793310) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID24793310
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Namemethyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1ccccc1
InChIInChI=1S/C20H20N2O2S/c1-14-17(19(23)24-2)18(16-11-7-4-8-12-16)21-20(25)22(14)13-15-9-5-3-6-10-15/h3-12,18H,13H2,1-2H3,(H,21,25)/t18-/m0/s1
InChIKeyKNAPOJPJFWLPAB-SFHVURJKSA-N
XLogP3.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 24793310) is methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1ccccc1.
What is the InChIKey of methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KNAPOJPJFWLPAB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-14-17(19(23)24-2)18(16-11-7-4-8-12-16)21-20(25)22(14)13-15-9-5-3-6-10-15/h3-12,18H,13H2,1-2H3,(H,21,25)/t18-/m0/s1.
What are the key properties of methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24793310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).