2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate

C16H19FN2O2S — CID 2142512

IUPAC2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)N[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)OCC(C)C
InChIInChI=1S/C16H19FN2O2S/c1-9(2)8-21-15(20)13-10(3)18-16(22)19-14(13)11-4-6-12(17)7-5-11/h4-7,9,13-14H,3,8H2,1-2H3,(H2,18,19,22)/t13-,14+/m1/s1
InChIKeyCMHGFROWFZWWAA-KGLIPLIRSA-N
MW322.41 g/mol
LogP2.67
Rot. Bonds4

About 2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate

2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 2142512) has the molecular formula C16H19FN2O2S and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID2142512
Molecular FormulaC16H19FN2O2S
Molecular Weight322.41 g/mol
Exact Mass322.12
IUPAC Name2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)N[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)OCC(C)C
InChIInChI=1S/C16H19FN2O2S/c1-9(2)8-21-15(20)13-10(3)18-16(22)19-14(13)11-4-6-12(17)7-5-11/h4-7,9,13-14H,3,8H2,1-2H3,(H2,18,19,22)/t13-,14+/m1/s1
InChIKeyCMHGFROWFZWWAA-KGLIPLIRSA-N
XLogP2.67
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.67
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

2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2142518
ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 5072602
2-methoxyethyl (5R,6S)-4-methylidene-6-(4-methylsulfanylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2187922
methyl 4-methylidene-6-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 4157023
2-methoxyethyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2188228
2-methylpropyl 4-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4157292
butyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2252729
[(E)-but-2-enyl] (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2170179
2-methylpropyl (4R,5R)-4-(3-methoxy-4-propoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2167608
(4S,5R)-N-(2,5-dimethoxyphenyl)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2098874
bis(2-methylpropyl) (1R,2S,3S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7107048
ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3479126

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of 2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 2142512) is 2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for 2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for 2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate is C=C1NC(=S)N[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is CMHGFROWFZWWAA-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19FN2O2S/c1-9(2)8-21-15(20)13-10(3)18-16(22)19-14(13)11-4-6-12(17)7-5-11/h4-7,9,13-14H,3,8H2,1-2H3,(H2,18,19,22)/t13-,14+/m1/s1.
What are the key properties of 2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2142512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).