5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H30N2O3S — CID 18444161

IUPAC5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C(=O)N(CC)C1=S
InChIInChI=1S/C22H30N2O3S/c1-9-23-18(26)16(19(27)24(10-2)20(23)28)13-11-14(21(3,4)5)17(25)15(12-13)22(6,7)8/h11-12H,9-10H2,1-8H3
InChIKeyNJSFEXDOZMWEEX-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.81
Rot. Bonds2

About 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 18444161) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID18444161
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C(=O)N(CC)C1=S
InChIInChI=1S/C22H30N2O3S/c1-9-23-18(26)16(19(27)24(10-2)20(23)28)13-11-14(21(3,4)5)17(25)15(12-13)22(6,7)8/h11-12H,9-10H2,1-8H3
InChIKeyNJSFEXDOZMWEEX-UHFFFAOYSA-N
XLogP3.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 18444161) is 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C(=O)N(CC)C1=S.
What is the InChIKey of 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NJSFEXDOZMWEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-9-23-18(26)16(19(27)24(10-2)20(23)28)13-11-14(21(3,4)5)17(25)15(12-13)22(6,7)8/h11-12H,9-10H2,1-8H3.
What are the key properties of 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 402.56 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 18444161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).