1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H15IN2O2S — CID 3875658

IUPAC1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)C(=Cc3cccc(I)c3)C(=O)NC2=S)c(C)c1
InChIInChI=1S/C19H15IN2O2S/c1-11-6-7-16(12(2)8-11)22-18(24)15(17(23)21-19(22)25)10-13-4-3-5-14(20)9-13/h3-10H,1-2H3,(H,21,23,25)
InChIKeyVUGBLUBQCPGZLJ-UHFFFAOYSA-N
MW462.31 g/mol
LogP3.74
Rot. Bonds2

About 1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3875658) has the molecular formula C19H15IN2O2S and a molecular weight of 462.31 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3875658
Molecular FormulaC19H15IN2O2S
Molecular Weight462.31 g/mol
Exact Mass461.99
IUPAC Name1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(N2C(=O)C(=Cc3cccc(I)c3)C(=O)NC2=S)c(C)c1
InChIInChI=1S/C19H15IN2O2S/c1-11-6-7-16(12(2)8-11)22-18(24)15(17(23)21-19(22)25)10-13-4-3-5-14(20)9-13/h3-10H,1-2H3,(H,21,23,25)
InChIKeyVUGBLUBQCPGZLJ-UHFFFAOYSA-N
XLogP3.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-1-(2,4-dimethylphenyl)-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6520146
(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126145896
(5E)-1-(2,4-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126138140
(5Z)-1-(2,4-dimethylphenyl)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126140414
(5E)-1-(2,4-dimethylphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126145648
(5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99888193
(5E)-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126141505
(5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152522
(2S)-2-[4-[(Z)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoate
CID 2279157
3-[3-[(E)-[1-(2,4-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
CID 126153577
(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126147179
1-(2,4-dimethylphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71966953

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3875658) is 1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)C(=Cc3cccc(I)c3)C(=O)NC2=S)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VUGBLUBQCPGZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15IN2O2S/c1-11-6-7-16(12(2)8-11)22-18(24)15(17(23)21-19(22)25)10-13-4-3-5-14(20)9-13/h3-10H,1-2H3,(H,21,23,25).
What are the key properties of 1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 462.31 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-5-[(3-iodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3875658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).