(4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide

C14H6N4S — CID 10355341

IUPAC(4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide
SMILESN#C/N=C1\c2ccccc2/C(=N\C#N)c2sccc21
InChIInChI=1S/C14H6N4S/c15-7-17-12-9-3-1-2-4-10(9)13(18-8-16)14-11(12)5-6-19-14/h1-6H/b17-12+,18-13+
InChIKeyARDDJTFNQIDAJU-PWDIZTEBSA-N
MW262.30 g/mol
LogP2.70
Rot. Bonds

About (4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide

(4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide (PubChem CID 10355341) has the molecular formula C14H6N4S and a molecular weight of 262.30 g/mol. Its IUPAC name is (4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide.

Molecular Properties

Compound Name(4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide
PubChem CID10355341
Molecular FormulaC14H6N4S
Molecular Weight262.30 g/mol
Exact Mass262.03
IUPAC Name(4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide
SMILESN#C/N=C1\c2ccccc2/C(=N\C#N)c2sccc21
InChIInChI=1S/C14H6N4S/c15-7-17-12-9-3-1-2-4-10(9)13(18-8-16)14-11(12)5-6-19-14/h1-6H/b17-12+,18-13+
InChIKeyARDDJTFNQIDAJU-PWDIZTEBSA-N
XLogP2.70
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 (4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide?
The IUPAC name of (4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide (CID 10355341) is (4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide.
What is the SMILES notation for (4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide?
The canonical SMILES for (4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide is N#C/N=C1\c2ccccc2/C(=N\C#N)c2sccc21.
What is the InChIKey of (4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide?
The InChIKey is ARDDJTFNQIDAJU-PWDIZTEBSA-N. The full InChI is InChI=1S/C14H6N4S/c15-7-17-12-9-3-1-2-4-10(9)13(18-8-16)14-11(12)5-6-19-14/h1-6H/b17-12+,18-13+.
What are the key properties of (4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide?
(4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide has a molecular weight of 262.30 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanoiminobenzo[f][1]benzothiol-9-ylidene)cyanamide is sourced from PubChem (CID 10355341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).