[3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate

C15H9N3OS2 — CID 4195709

IUPAC[3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate
SMILESCc1ccc(N=C2C=C(SC#N)C(=O)C(SC#N)=C2)cc1
InChIInChI=1S/C15H9N3OS2/c1-10-2-4-11(5-3-10)18-12-6-13(20-8-16)15(19)14(7-12)21-9-17/h2-7H,1H3
InChIKeyJXLIPUJCMCGCDD-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.85
Rot. Bonds3

About [3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate

[3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate (PubChem CID 4195709) has the molecular formula C15H9N3OS2 and a molecular weight of 311.39 g/mol. Its IUPAC name is [3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate.

Molecular Properties

Compound Name[3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate
PubChem CID4195709
Molecular FormulaC15H9N3OS2
Molecular Weight311.39 g/mol
Exact Mass311.02
IUPAC Name[3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate
SMILESCc1ccc(N=C2C=C(SC#N)C(=O)C(SC#N)=C2)cc1
InChIInChI=1S/C15H9N3OS2/c1-10-2-4-11(5-3-10)18-12-6-13(20-8-16)15(19)14(7-12)21-9-17/h2-7H,1H3
InChIKeyJXLIPUJCMCGCDD-UHFFFAOYSA-N
XLogP3.85
TPSA77.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate?
The IUPAC name of [3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate (CID 4195709) is [3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate.
What is the SMILES notation for [3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate?
The canonical SMILES for [3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate is Cc1ccc(N=C2C=C(SC#N)C(=O)C(SC#N)=C2)cc1.
What is the InChIKey of [3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate?
The InChIKey is JXLIPUJCMCGCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3OS2/c1-10-2-4-11(5-3-10)18-12-6-13(20-8-16)15(19)14(7-12)21-9-17/h2-7H,1H3.
What are the key properties of [3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate?
[3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate has a molecular weight of 311.39 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)imino-6-oxo-5-thiocyanatocyclohexa-1,4-dien-1-yl] thiocyanate is sourced from PubChem (CID 4195709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).