2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione

C18H16N2O2S — CID 132515921

IUPAC2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione
SMILESCc1cc(C)c2ccc(C=C3C(=O)NC(=S)NC3=O)c-2c(C)c1
InChIInChI=1S/C18H16N2O2S/c1-9-6-10(2)13-5-4-12(15(13)11(3)7-9)8-14-16(21)19-18(23)20-17(14)22/h4-8H,1-3H3,(H2,19,20,21,22,23)
InChIKeyNPIAQMDAQKPFML-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.63
Rot. Bonds1

About 2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione

2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 132515921) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione
PubChem CID132515921
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione
SMILESCc1cc(C)c2ccc(C=C3C(=O)NC(=S)NC3=O)c-2c(C)c1
InChIInChI=1S/C18H16N2O2S/c1-9-6-10(2)13-5-4-12(15(13)11(3)7-9)8-14-16(21)19-18(23)20-17(14)22/h4-8H,1-3H3,(H2,19,20,21,22,23)
InChIKeyNPIAQMDAQKPFML-UHFFFAOYSA-N
XLogP2.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237109
5-[(6,7-dimethyl-4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 87613631
5-[(2-methoxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50886258
5-[[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126003408
[2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 1339887
5-[(5-chloro-2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91962769
ethyl 4-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1109676
(3E)-5-chloro-3-[(2,4,6-trimethylphenyl)methylidene]-1H-indol-2-one
CID 112979123
5-[[5-[3-methyl-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 59122719
5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50865137
methyl 3-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126007209
5-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50858416

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of 2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione (CID 132515921) is 2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione is Cc1cc(C)c2ccc(C=C3C(=O)NC(=S)NC3=O)c-2c(C)c1.
What is the InChIKey of 2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione?
The InChIKey is NPIAQMDAQKPFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-9-6-10(2)13-5-4-12(15(13)11(3)7-9)8-14-16(21)19-18(23)20-17(14)22/h4-8H,1-3H3,(H2,19,20,21,22,23).
What are the key properties of 2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione?
2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 324.41 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5-[(4,6,8-trimethylazulen-1-yl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 132515921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).