methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate

C17H24N2O2S — CID 24793547

IUPACmethyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESCCN1C(=S)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C17H24N2O2S/c1-4-19-12(2)15(16(20)21-3)14(18-17(19)22)11-10-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3,(H,18,22)/t12-,14+,15-/m1/s1
InChIKeyTYWRDBJWOFIPEM-VHDGCEQUSA-N
MW320.46 g/mol
LogP2.38
Rot. Bonds5

About methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate

methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 24793547) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID24793547
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Namemethyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESCCN1C(=S)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C17H24N2O2S/c1-4-19-12(2)15(16(20)21-3)14(18-17(19)22)11-10-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3,(H,18,22)/t12-,14+,15-/m1/s1
InChIKeyTYWRDBJWOFIPEM-VHDGCEQUSA-N
XLogP2.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-hydroxy-4-methyl-6-phenyl-2-thioxohexahydropyrimidine-5-carboxylate
CID 4240036
(4S,5S,6R)-1-benzyl-2-keto-6-methyl-4-phenethyl-hexahydropyrimidine-5-carboxylic acid methyl ester
CID 16759673
methyl (4S,5R,6R)-1-ethyl-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
CID 16745552
methyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
CID 16759620
methyl (4R,5R,6R)-1-ethyl-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-1,3-diazinane-5-carboxylate
CID 16759644
methyl (4R,5R,6R)-1-benzyl-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
CID 16759681
methyl (6S)-3-ethyl-4-methyl-6-(2-phenylethyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24793381
(4S,5R,6R)-1-ethyl-2-(2-methoxyethylamino)-6-methyl-4-phenethyl-5,6-dihydro-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693573
methyl (4R,5S,6R)-2-benzylimino-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate
CID 135693581
(4R,5R,6R)-1-ethyl-2-(2-methoxyethylamino)-6-methyl-4-phenyl-5,6-dihydro-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135871454
(4S,5R,6R)-1-(2-ethoxy-2-keto-ethyl)-2-keto-6-methyl-4-phenethyl-hexahydropyrimidine-5-carboxylic acid methyl ester
CID 16759682
methyl (4S,5S,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-(2-phenylethyl)-1,3-diazinane-5-carboxylate
CID 16759655

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 24793547) is methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate is CCN1C(=S)N[C@@H](CCc2ccccc2)[C@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is TYWRDBJWOFIPEM-VHDGCEQUSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-4-19-12(2)15(16(20)21-3)14(18-17(19)22)11-10-13-8-6-5-7-9-13/h5-9,12,14-15H,4,10-11H2,1-3H3,(H,18,22)/t12-,14+,15-/m1/s1.
What are the key properties of methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate?
methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 320.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,6R)-1-ethyl-6-methyl-4-(2-phenylethyl)-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 24793547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).