2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide

C14H16N2O2S6 — CID 101368878

IUPAC2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide
SMILESCCNC(=O)C1=C(C(=O)NCC)SC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C14H16N2O2S6/c1-3-15-9(17)7-8(10(18)16-4-2)22-13(21-7)14-23-11-12(24-14)20-6-5-19-11/h3-6H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyMULKFSSLHQBITE-UHFFFAOYSA-N
MW436.70 g/mol
LogP4.16
Rot. Bonds4

About 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide

2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide (PubChem CID 101368878) has the molecular formula C14H16N2O2S6 and a molecular weight of 436.70 g/mol. Its IUPAC name is 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide.

Molecular Properties

Compound Name2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide
PubChem CID101368878
Molecular FormulaC14H16N2O2S6
Molecular Weight436.70 g/mol
Exact Mass435.95
IUPAC Name2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide
SMILESCCNC(=O)C1=C(C(=O)NCC)SC(=C2SC3=C(SCCS3)S2)S1
InChIInChI=1S/C14H16N2O2S6/c1-3-15-9(17)7-8(10(18)16-4-2)22-13(21-7)14-23-11-12(24-14)20-6-5-19-11/h3-6H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyMULKFSSLHQBITE-UHFFFAOYSA-N
XLogP4.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.70
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide?
The IUPAC name of 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide (CID 101368878) is 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide.
What is the SMILES notation for 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide?
The canonical SMILES for 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide is CCNC(=O)C1=C(C(=O)NCC)SC(=C2SC3=C(SCCS3)S2)S1.
What is the InChIKey of 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide?
The InChIKey is MULKFSSLHQBITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S6/c1-3-15-9(17)7-8(10(18)16-4-2)22-13(21-7)14-23-11-12(24-14)20-6-5-19-11/h3-6H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide?
2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide has a molecular weight of 436.70 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-4-N,5-N-diethyl-1,3-dithiole-4,5-dicarboxamide is sourced from PubChem (CID 101368878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).