(4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile

C13H13N3O3S — CID 92529031

IUPAC(4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
SMILESCOc1ccc([C@@H]2NC(=S)NC(=O)[C@@H]2C#N)cc1OC
InChIInChI=1S/C13H13N3O3S/c1-18-9-4-3-7(5-10(9)19-2)11-8(6-14)12(17)16-13(20)15-11/h3-5,8,11H,1-2H3,(H2,15,16,17,20)/t8-,11+/m1/s1
InChIKeyXLLOSRLOAGBNRT-KCJUWKMLSA-N
MW291.33 g/mol
LogP0.89
Rot. Bonds3

About (4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile

(4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile (PubChem CID 92529031) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is (4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile.

Molecular Properties

Compound Name(4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
PubChem CID92529031
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name(4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
SMILESCOc1ccc([C@@H]2NC(=S)NC(=O)[C@@H]2C#N)cc1OC
InChIInChI=1S/C13H13N3O3S/c1-18-9-4-3-7(5-10(9)19-2)11-8(6-14)12(17)16-13(20)15-11/h3-5,8,11H,1-2H3,(H2,15,16,17,20)/t8-,11+/m1/s1
InChIKeyXLLOSRLOAGBNRT-KCJUWKMLSA-N
XLogP0.89
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
CID 3451959
4-(4-cyanophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
CID 73235597
(4R)-4-(3,4-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 777354
[5-cyano-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide;4-methylmorpholin-4-ium
CID 137227915
6-(3,4-dimethoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 5304675
3-(3,4-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3352701
2-[4-(3,4-dimethoxyphenyl)-2-oxoimidazolidin-1-yl]acetonitrile
CID 116980138
(3S,4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-sulfanyl-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine
CID 16727027
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069
(2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate
CID 2217341
methyl 4-(3,4-dimethoxyphenyl)-5-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-6-carboxylate
CID 3103530
(1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione
CID 101448114

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The IUPAC name of (4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile (CID 92529031) is (4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile.
What is the SMILES notation for (4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The canonical SMILES for (4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile is COc1ccc([C@@H]2NC(=S)NC(=O)[C@@H]2C#N)cc1OC.
What is the InChIKey of (4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The InChIKey is XLLOSRLOAGBNRT-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-18-9-4-3-7(5-10(9)19-2)11-8(6-14)12(17)16-13(20)15-11/h3-5,8,11H,1-2H3,(H2,15,16,17,20)/t8-,11+/m1/s1.
What are the key properties of (4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
(4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile has a molecular weight of 291.33 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(3,4-dimethoxyphenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile is sourced from PubChem (CID 92529031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).