[10-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-9-ylidene]cyanamide

C20H12N2S4 — CID 100929284

IUPAC[10-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-9-ylidene]cyanamide
SMILESN#CN=C1c2ccccc2C(=C2SC3=C(SCCS3)S2)c2ccccc21
InChIInChI=1S/C20H12N2S4/c21-11-22-17-14-7-3-1-5-12(14)16(13-6-2-4-8-15(13)17)18-25-19-20(26-18)24-10-9-23-19/h1-8H,9-10H2
InChIKeyKOHFJIIQSBBLIO-UHFFFAOYSA-N
MW408.60 g/mol
LogP6.12
Rot. Bonds

About [10-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-9-ylidene]cyanamide

[10-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-9-ylidene]cyanamide (PubChem CID 100929284) has the molecular formula C20H12N2S4 and a molecular weight of 408.60 g/mol. Its IUPAC name is [10-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-9-ylidene]cyanamide.

Molecular Properties

Compound Name[10-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-9-ylidene]cyanamide
PubChem CID100929284
Molecular FormulaC20H12N2S4
Molecular Weight408.60 g/mol
Exact Mass407.99
IUPAC Name[10-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-9-ylidene]cyanamide
SMILESN#CN=C1c2ccccc2C(=C2SC3=C(SCCS3)S2)c2ccccc21
InChIInChI=1S/C20H12N2S4/c21-11-22-17-14-7-3-1-5-12(14)16(13-6-2-4-8-15(13)17)18-25-19-20(26-18)24-10-9-23-19/h1-8H,9-10H2
InChIKeyKOHFJIIQSBBLIO-UHFFFAOYSA-N
XLogP6.12
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.60
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide
CID 10355341
2-fluoren-9-ylidene-4,5-dimethyl-1,3-dithiole
CID 86191028
(10-cyanoimino-2-ethylanthracen-9-ylidene)cyanamide
CID 59582754
2-(1,3-dithiolan-2-ylidene)indene-1,3-dione
CID 821563
[2,7-bis(2-fluorophenyl)fluoren-9-ylidene]cyanamide
CID 59194482
2-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiine
CID 633432
(5-cyanoimino-3-pyridin-3-ylbenzo[g]quinoxalin-10-ylidene)cyanamide
CID 10854245
(3-phenylsulfanyl-1,3-thiazolidin-2-ylidene)cyanamide
CID 11368342
(3-benzyl-1,3-thiazolidin-2-ylidene)cyanamide
CID 14306192
[2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide
CID 163875317
potassium;hydride;[4-oxo-5-[[4-[(E)-2-phenylethenyl]phenyl]methylidene]-1,3-thiazolidin-2-ylidene]cyanamide
CID 173184377
4-[(1Z,3Z)-3-(4-cyanophenyl)-6,14-dimethyl-5,8,12,15,16,17-hexathiatricyclo[11.2.1.14,7]heptadeca-1,3,6,13-tetraen-2-yl]benzonitrile;dichloromethane
CID 139119507

Frequently Asked Questions

What is the IUPAC name of [10-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-9-ylidene]cyanamide?
The IUPAC name of [10-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-9-ylidene]cyanamide (CID 100929284) is [10-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-9-ylidene]cyanamide.
What is the SMILES notation for [10-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-9-ylidene]cyanamide?
The canonical SMILES for [10-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-9-ylidene]cyanamide is N#CN=C1c2ccccc2C(=C2SC3=C(SCCS3)S2)c2ccccc21.
What is the InChIKey of [10-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-9-ylidene]cyanamide?
The InChIKey is KOHFJIIQSBBLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2S4/c21-11-22-17-14-7-3-1-5-12(14)16(13-6-2-4-8-15(13)17)18-25-19-20(26-18)24-10-9-23-19/h1-8H,9-10H2.
What are the key properties of [10-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-9-ylidene]cyanamide?
[10-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-9-ylidene]cyanamide has a molecular weight of 408.60 g/mol, XLogP of 6.12, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(5,6-dihydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-9-ylidene]cyanamide is sourced from PubChem (CID 100929284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).