(5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H24N4O2S — CID 7367923

IUPAC(5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)[C@@H](/C=N/CCN2CCCCC2)C(=O)N(c2ccccc2)C1=S
InChIInChI=1S/C19H24N4O2S/c1-21-17(24)16(14-20-10-13-22-11-6-3-7-12-22)18(25)23(19(21)26)15-8-4-2-5-9-15/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3/b20-14+/t16-/m1/s1
InChIKeyFVTUXVGOVOTBIM-ZGPWBKFBSA-N
MW372.49 g/mol
LogP1.95
Rot. Bonds5

About (5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7367923) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is (5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7367923
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name(5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)[C@@H](/C=N/CCN2CCCCC2)C(=O)N(c2ccccc2)C1=S
InChIInChI=1S/C19H24N4O2S/c1-21-17(24)16(14-20-10-13-22-11-6-3-7-12-22)18(25)23(19(21)26)15-8-4-2-5-9-15/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3/b20-14+/t16-/m1/s1
InChIKeyFVTUXVGOVOTBIM-ZGPWBKFBSA-N
XLogP1.95
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368143
(5S)-1-(3-chlorophenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367616
(5S)-1-benzyl-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367863
5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7368213
5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367811
5-[3-(diethylamino)propyliminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7461760
(5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368004
(5R)-1-(4-ethylphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6997927
(10aS)-2-phenyl-3-sulfanylidene-6,7,8,9,10,10a-hexahydro-5H-imidazo[1,5-a]azocin-1-one
CID 125474081
(5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368076
4-[2-[(1,3-dioxoinden-2-yl)methylideneamino]ethyl]-N-phenylpiperazine-1-carbothioamide
CID 6997137
1,3-dimethyl-5-(2-morpholin-4-ium-4-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367911

Frequently Asked Questions

What is the IUPAC name of (5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7367923) is (5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)[C@@H](/C=N/CCN2CCCCC2)C(=O)N(c2ccccc2)C1=S.
What is the InChIKey of (5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FVTUXVGOVOTBIM-ZGPWBKFBSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-21-17(24)16(14-20-10-13-22-11-6-3-7-12-22)18(25)23(19(21)26)15-8-4-2-5-9-15/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3/b20-14+/t16-/m1/s1.
What are the key properties of (5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 372.49 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-methyl-3-phenyl-5-(2-piperidin-1-ylethyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7367923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).