5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H22N2O4S — CID 990106

IUPAC5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)C(=O)N(c2ccccc2)C1=S
InChIInChI=1S/C22H22N2O4S/c1-4-12-23-20(25)17(13-15-10-11-18(27-2)19(14-15)28-3)21(26)24(22(23)29)16-8-6-5-7-9-16/h5-11,13-14H,4,12H2,1-3H3
InChIKeyGRIAGFHAJQSJQC-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.66
Rot. Bonds6

About 5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 990106) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID990106
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)C(=O)N(c2ccccc2)C1=S
InChIInChI=1S/C22H22N2O4S/c1-4-12-23-20(25)17(13-15-10-11-18(27-2)19(14-15)28-3)21(26)24(22(23)29)16-8-6-5-7-9-16/h5-11,13-14H,4,12H2,1-3H3
InChIKeyGRIAGFHAJQSJQC-UHFFFAOYSA-N
XLogP3.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126030124
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-bis(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2865404
5-[(4-bromothiophen-2-yl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1209893
(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023578
5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3893102
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17465390
(2S)-2-[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 126026031
(5E)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028619
5-[(3,4-dimethoxyphenyl)methylidene]-1,3-bis(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3104413
ethyl 2-[4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 50873524
(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126040958
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442514

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 990106) is 5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCN1C(=O)C(=Cc2ccc(OC)c(OC)c2)C(=O)N(c2ccccc2)C1=S.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GRIAGFHAJQSJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-4-12-23-20(25)17(13-15-10-11-18(27-2)19(14-15)28-3)21(26)24(22(23)29)16-8-6-5-7-9-16/h5-11,13-14H,4,12H2,1-3H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 410.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylidene]-1-phenyl-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 990106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).