methyl 6-(4-chlorophenyl)-4-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate

C20H18ClF3N2O2S — CID 142163455

IUPACmethyl 6-(4-chlorophenyl)-4-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
SMILESCOC(=O)C1C(c2ccc(Cl)cc2)NC(=S)NC1(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2O2S/c1-19(12-5-7-13(8-6-12)20(22,23)24)15(17(27)28-2)16(25-18(29)26-19)11-3-9-14(21)10-4-11/h3-10,15-16H,1-2H3,(H2,25,26,29)
InChIKeyKOWNINVCHUNKKA-UHFFFAOYSA-N
MW442.89 g/mol
LogP4.58
Rot. Bonds3

About methyl 6-(4-chlorophenyl)-4-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate

methyl 6-(4-chlorophenyl)-4-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate (PubChem CID 142163455) has the molecular formula C20H18ClF3N2O2S and a molecular weight of 442.89 g/mol. Its IUPAC name is methyl 6-(4-chlorophenyl)-4-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-chlorophenyl)-4-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
PubChem CID142163455
Molecular FormulaC20H18ClF3N2O2S
Molecular Weight442.89 g/mol
Exact Mass442.07
IUPAC Namemethyl 6-(4-chlorophenyl)-4-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
SMILESCOC(=O)C1C(c2ccc(Cl)cc2)NC(=S)NC1(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18ClF3N2O2S/c1-19(12-5-7-13(8-6-12)20(22,23)24)15(17(27)28-2)16(25-18(29)26-19)11-3-9-14(21)10-4-11/h3-10,15-16H,1-2H3,(H2,25,26,29)
InChIKeyKOWNINVCHUNKKA-UHFFFAOYSA-N
XLogP4.58
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.89
LogP ≤ 54.58
H-Bond Donors ≤ 52
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 6-(4-chlorophenyl)-4-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl 6-(4-chlorophenyl)-4-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate (CID 142163455) is methyl 6-(4-chlorophenyl)-4-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl 6-(4-chlorophenyl)-4-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl 6-(4-chlorophenyl)-4-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate is COC(=O)C1C(c2ccc(Cl)cc2)NC(=S)NC1(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 6-(4-chlorophenyl)-4-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
The InChIKey is KOWNINVCHUNKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O2S/c1-19(12-5-7-13(8-6-12)20(22,23)24)15(17(27)28-2)16(25-18(29)26-19)11-3-9-14(21)10-4-11/h3-10,15-16H,1-2H3,(H2,25,26,29).
What are the key properties of methyl 6-(4-chlorophenyl)-4-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate?
methyl 6-(4-chlorophenyl)-4-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate has a molecular weight of 442.89 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-chlorophenyl)-4-methyl-2-sulfanylidene-4-[4-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 142163455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).