5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diethylethanamine

C27H41N5O4S2 — CID 74934033

IUPAC5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diethylethanamine
SMILESCCN(CC)CC.CCN1C(=O)C(=CC=CC=CC2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S
InChIInChI=1S/C21H26N4O4S2.C6H15N/c1-5-22-16(26)14(17(27)23(6-2)20(22)30)12-10-9-11-13-15-18(28)24(7-3)21(31)25(8-4)19(15)29;1-4-7(5-2)6-3/h9-14H,5-8H2,1-4H3;4-6H2,1-3H3
InChIKeySWZDWJDCMPZYHJ-UHFFFAOYSA-N
MW563.79 g/mol
LogP2.98
Rot. Bonds10

About 5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diethylethanamine

5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diethylethanamine (PubChem CID 74934033) has the molecular formula C27H41N5O4S2 and a molecular weight of 563.79 g/mol. Its IUPAC name is 5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diethylethanamine.

Molecular Properties

Compound Name5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diethylethanamine
PubChem CID74934033
Molecular FormulaC27H41N5O4S2
Molecular Weight563.79 g/mol
Exact Mass563.26
IUPAC Name5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diethylethanamine
SMILESCCN(CC)CC.CCN1C(=O)C(=CC=CC=CC2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S
InChIInChI=1S/C21H26N4O4S2.C6H15N/c1-5-22-16(26)14(17(27)23(6-2)20(22)30)12-10-9-11-13-15-18(28)24(7-3)21(31)25(8-4)19(15)29;1-4-7(5-2)6-3/h9-14H,5-8H2,1-4H3;4-6H2,1-3H3
InChIKeySWZDWJDCMPZYHJ-UHFFFAOYSA-N
XLogP2.98
TPSA84.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.79
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diethylethanamine?
The IUPAC name of 5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diethylethanamine (CID 74934033) is 5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diethylethanamine.
What is the SMILES notation for 5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diethylethanamine?
The canonical SMILES for 5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diethylethanamine is CCN(CC)CC.CCN1C(=O)C(=CC=CC=CC2C(=O)N(CC)C(=S)N(CC)C2=O)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diethylethanamine?
The InChIKey is SWZDWJDCMPZYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2.C6H15N/c1-5-22-16(26)14(17(27)23(6-2)20(22)30)12-10-9-11-13-15-18(28)24(7-3)21(31)25(8-4)19(15)29;1-4-7(5-2)6-3/h9-14H,5-8H2,1-4H3;4-6H2,1-3H3.
What are the key properties of 5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diethylethanamine?
5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diethylethanamine has a molecular weight of 563.79 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;N,N-diethylethanamine is sourced from PubChem (CID 74934033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).