5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H24N2O2S — CID 15532933

IUPAC5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(C2C=CC=CCC2)(C2C=CC=CCC2)C(=O)N(C)C1=S
InChIInChI=1S/C20H24N2O2S/c1-21-17(23)20(18(24)22(2)19(21)25,15-11-7-3-4-8-12-15)16-13-9-5-6-10-14-16/h3-7,9,11,13,15-16H,8,10,12,14H2,1-2H3
InChIKeyDLQVDZWOMKTCEL-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.23
Rot. Bonds2

About 5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 15532933) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID15532933
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(C2C=CC=CCC2)(C2C=CC=CCC2)C(=O)N(C)C1=S
InChIInChI=1S/C20H24N2O2S/c1-21-17(23)20(18(24)22(2)19(21)25,15-11-7-3-4-8-12-15)16-13-9-5-6-10-14-16/h3-7,9,11,13,15-16H,8,10,12,14H2,1-2H3
InChIKeyDLQVDZWOMKTCEL-UHFFFAOYSA-N
XLogP3.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5,5-di(cyclohexa-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15532931
5-cyclohexa-2,4-dien-1-yl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15532916
1,3,5,5-tetramethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 12636592
2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetic acid
CID 87440801
cyclohexyl 2-(5-cyclopent-2-en-1-yl-1-methyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)acetate
CID 12967980
7-azabicyclo[4.2.2]deca-4,9-dien-8-one
CID 55286163
5-ethyl-1,3,5-trimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15532914
5-cyclopent-2-en-1-yl-1-methyl-5-propyl-1,3-diazinane-2,4,6-trione
CID 24834128
5-cyclohepta-2,4-dien-1-ylcyclohepta-1,3-diene
CID 13115978
(4-cyclohepta-2,4-dien-1-yl-2-methylphenyl) prop-2-enoate
CID 155351054
(4aS,8aS)-3-methyl-2-sulfanylidene-4a,8a-dihydro-1H-quinazolin-4-one
CID 7859195
5-(2-bicyclo[2.2.1]hept-5-enylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5171211

Frequently Asked Questions

What is the IUPAC name of 5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 15532933) is 5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(C2C=CC=CCC2)(C2C=CC=CCC2)C(=O)N(C)C1=S.
What is the InChIKey of 5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DLQVDZWOMKTCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-21-17(23)20(18(24)22(2)19(21)25,15-11-7-3-4-8-12-15)16-13-9-5-6-10-14-16/h3-7,9,11,13,15-16H,8,10,12,14H2,1-2H3.
What are the key properties of 5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 356.49 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-di(cyclohepta-2,4-dien-1-yl)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 15532933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).