1,3-dimethyl-5-[[5-(2-methyl-N-(2-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C29H25N3O2SSe — CID 140856942

IUPAC1,3-dimethyl-5-[[5-(2-methyl-N-(2-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccccc1N(c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)[se]1)c1c(C)ccc2ccccc12
InChIInChI=1S/C29H25N3O2SSe/c1-18-9-5-8-12-24(18)32(26-19(2)13-14-20-10-6-7-11-22(20)26)25-16-15-21(36-25)17-23-27(33)30(3)29(35)31(4)28(23)34/h5-17H,1-4H3
InChIKeyDRWPXUAPKFFKOO-UHFFFAOYSA-N
MW558.57 g/mol
LogP5.58
Rot. Bonds4

About 1,3-dimethyl-5-[[5-(2-methyl-N-(2-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-dimethyl-5-[[5-(2-methyl-N-(2-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 140856942) has the molecular formula C29H25N3O2SSe and a molecular weight of 558.57 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[5-(2-methyl-N-(2-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[[5-(2-methyl-N-(2-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID140856942
Molecular FormulaC29H25N3O2SSe
Molecular Weight558.57 g/mol
Exact Mass559.08
IUPAC Name1,3-dimethyl-5-[[5-(2-methyl-N-(2-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccccc1N(c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)[se]1)c1c(C)ccc2ccccc12
InChIInChI=1S/C29H25N3O2SSe/c1-18-9-5-8-12-24(18)32(26-19(2)13-14-20-10-6-7-11-22(20)26)25-16-15-21(36-25)17-23-27(33)30(3)29(35)31(4)28(23)34/h5-17H,1-4H3
InChIKeyDRWPXUAPKFFKOO-UHFFFAOYSA-N
XLogP5.58
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.57
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[5-(2-methyl-N-(2-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-dimethyl-5-[[5-(2-methyl-N-(2-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 140856942) is 1,3-dimethyl-5-[[5-(2-methyl-N-(2-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-dimethyl-5-[[5-(2-methyl-N-(2-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-dimethyl-5-[[5-(2-methyl-N-(2-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccccc1N(c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)[se]1)c1c(C)ccc2ccccc12.
What is the InChIKey of 1,3-dimethyl-5-[[5-(2-methyl-N-(2-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DRWPXUAPKFFKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2SSe/c1-18-9-5-8-12-24(18)32(26-19(2)13-14-20-10-6-7-11-22(20)26)25-16-15-21(36-25)17-23-27(33)30(3)29(35)31(4)28(23)34/h5-17H,1-4H3.
What are the key properties of 1,3-dimethyl-5-[[5-(2-methyl-N-(2-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-dimethyl-5-[[5-(2-methyl-N-(2-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 558.57 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[5-(2-methyl-N-(2-methylnaphthalen-1-yl)anilino)selenophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 140856942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).