5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C14H16N2O2S — CID 5171211

IUPAC5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=CC2CC3C=CC2C3)C(=O)N(C)C1=S
InChIInChI=1S/C14H16N2O2S/c1-15-12(17)11(13(18)16(2)14(15)19)7-10-6-8-3-4-9(10)5-8/h3-4,7-10H,5-6H2,1-2H3
InChIKeyQRGUNFGUSOGJKF-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.34
Rot. Bonds1

About 5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 5171211) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID5171211
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=CC2CC3C=CC2C3)C(=O)N(C)C1=S
InChIInChI=1S/C14H16N2O2S/c1-15-12(17)11(13(18)16(2)14(15)19)7-10-6-8-3-4-9(10)5-8/h3-4,7-10H,5-6H2,1-2H3
InChIKeyQRGUNFGUSOGJKF-UHFFFAOYSA-N
XLogP1.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 5171211) is 5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=CC2CC3C=CC2C3)C(=O)N(C)C1=S.
What is the InChIKey of 5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QRGUNFGUSOGJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-15-12(17)11(13(18)16(2)14(15)19)7-10-6-8-3-4-9(10)5-8/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of 5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 276.36 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5171211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).