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

C24H17ClN2O3S — CID 91070679

IUPAC1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccccc1-c1ccccc1C=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H17ClN2O3S/c1-30-21-9-5-4-8-19(21)18-7-3-2-6-15(18)14-20-22(28)26-24(31)27(23(20)29)17-12-10-16(25)11-13-17/h2-14H,1H3,(H,26,28,31)
InChIKeyAIFUKBMVQDDJKZ-UHFFFAOYSA-N
MW448.93 g/mol
LogP4.85
Rot. Bonds4

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

1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91070679) has the molecular formula C24H17ClN2O3S and a molecular weight of 448.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91070679
Molecular FormulaC24H17ClN2O3S
Molecular Weight448.93 g/mol
Exact Mass448.06
IUPAC Name1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccccc1-c1ccccc1C=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H17ClN2O3S/c1-30-21-9-5-4-8-19(21)18-7-3-2-6-15(18)14-20-22(28)26-24(31)27(23(20)29)17-12-10-16(25)11-13-17/h2-14H,1H3,(H,26,28,31)
InChIKeyAIFUKBMVQDDJKZ-UHFFFAOYSA-N
XLogP4.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861348
5-[(2-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068412
5-[(2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90922840
5-[(2,3-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356775
1-(4-chlorophenyl)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861286
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6817176
1-(4-chlorophenyl)-5-[(2-methoxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91249309
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7341071
(5Z)-1-(2-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068367
1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3728484
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 22779751

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91070679) is 1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccccc1-c1ccccc1C=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is AIFUKBMVQDDJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3S/c1-30-21-9-5-4-8-19(21)18-7-3-2-6-15(18)14-20-22(28)26-24(31)27(23(20)29)17-12-10-16(25)11-13-17/h2-14H,1H3,(H,26,28,31).
What are the key properties of 1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 448.93 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[[2-(2-methoxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91070679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).