phenothiazine-10-carbonitrile

C13H8N2S — CID 15926111

IUPACphenothiazine-10-carbonitrile
SMILESN#CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C13H8N2S/c14-9-15-10-5-1-3-7-12(10)16-13-8-4-2-6-11(13)15/h1-8H
InChIKeyQRAJQGVOSHHADA-UHFFFAOYSA-N
MW224.29 g/mol
LogP3.77
Rot. Bonds

About phenothiazine-10-carbonitrile

phenothiazine-10-carbonitrile (PubChem CID 15926111) has the molecular formula C13H8N2S and a molecular weight of 224.29 g/mol. Its IUPAC name is phenothiazine-10-carbonitrile.

Molecular Properties

Compound Namephenothiazine-10-carbonitrile
PubChem CID15926111
Molecular FormulaC13H8N2S
Molecular Weight224.29 g/mol
Exact Mass224.04
IUPAC Namephenothiazine-10-carbonitrile
SMILESN#CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C13H8N2S/c14-9-15-10-5-1-3-7-12(10)16-13-8-4-2-6-11(13)15/h1-8H
InChIKeyQRAJQGVOSHHADA-UHFFFAOYSA-N
XLogP3.77
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzo[b][1]benzazepine-11-carbonitrile
CID 612759
phenothiazine-10-carbaldehyde
CID 11138870
4,6-difluoro-2-phenothiazin-10-ylpyrimidine-5-carbonitrile
CID 146669264
10-(2-methylcyclopropyl)phenothiazine
CID 59112633
10-[7,11-di(phenothiazin-10-yl)-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]phenothiazine
CID 67476601
2-tert-butyl-4,6-di(phenothiazin-10-yl)benzene-1,3-dicarbonitrile
CID 139550200
10-(4-bromobutyl)phenothiazine
CID 14549797
CID 160621349
CID 160621349
10-(3-methylbutan-2-yl)phenothiazine
CID 153119553
10-[4-(2,5-dimethyl-4-phenothiazin-10-ylphenyl)-2,5-dimethylphenyl]phenothiazine
CID 102590349
3-bromo-1-phenothiazin-10-ylpropan-1-one
CID 3487991
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866

Frequently Asked Questions

What is the IUPAC name of phenothiazine-10-carbonitrile?
The IUPAC name of phenothiazine-10-carbonitrile (CID 15926111) is phenothiazine-10-carbonitrile.
What is the SMILES notation for phenothiazine-10-carbonitrile?
The canonical SMILES for phenothiazine-10-carbonitrile is N#CN1c2ccccc2Sc2ccccc21.
What is the InChIKey of phenothiazine-10-carbonitrile?
The InChIKey is QRAJQGVOSHHADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2S/c14-9-15-10-5-1-3-7-12(10)16-13-8-4-2-6-11(13)15/h1-8H.
What are the key properties of phenothiazine-10-carbonitrile?
phenothiazine-10-carbonitrile has a molecular weight of 224.29 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenothiazine-10-carbonitrile is sourced from PubChem (CID 15926111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).