5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H17N3O2S — CID 3648464

IUPAC5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C19H17N3O2S/c1-20(2)13-16-17(23)21(14-9-5-3-6-10-14)19(25)22(18(16)24)15-11-7-4-8-12-15/h3-13H,1-2H3
InChIKeyROPHVTPBNLXEQB-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.80
Rot. Bonds3

About 5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3648464) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3648464
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C19H17N3O2S/c1-20(2)13-16-17(23)21(14-9-5-3-6-10-14)19(25)22(18(16)24)15-11-7-4-8-12-15/h3-13H,1-2H3
InChIKeyROPHVTPBNLXEQB-UHFFFAOYSA-N
XLogP2.80
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.80
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': '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 5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3648464) is 5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN(C)C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O.
What is the InChIKey of 5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ROPHVTPBNLXEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-20(2)13-16-17(23)21(14-9-5-3-6-10-14)19(25)22(18(16)24)15-11-7-4-8-12-15/h3-13H,1-2H3.
What are the key properties of 5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 351.43 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3648464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).