N-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide

C16H16N2OS — CID 12715275

IUPACN-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide
SMILESC=[N+]([O-])C(C)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H16N2OS/c1-12(17(2)19)11-18-13-7-3-5-9-15(13)20-16-10-6-4-8-14(16)18/h3-10,12H,2,11H2,1H3
InChIKeyGIAWCNHNLVGXPC-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.89
Rot. Bonds3

About N-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide

N-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide (PubChem CID 12715275) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is N-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide.

Molecular Properties

Compound NameN-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide
PubChem CID12715275
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC NameN-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide
SMILESC=[N+]([O-])C(C)CN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H16N2OS/c1-12(17(2)19)11-18-13-7-3-5-9-15(13)20-16-10-6-4-8-14(16)18/h3-10,12H,2,11H2,1H3
InChIKeyGIAWCNHNLVGXPC-UHFFFAOYSA-N
XLogP3.89
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-phenothiazin-10-ylpropan-2-amine;hydroiodide
CID 173450767
azane;10-(2-chloropropyl)phenothiazine
CID 70621156
(2R)-N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
CID 15558621
10-(2,3,3-trimethylbutyl)phenothiazine
CID 134538471
10-[3-(azepin-1-yl)-2-methylpropyl]phenothiazine
CID 100978337
N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;hydrate;dihydrochloride
CID 68867493
N,N-diethyl-1-phenothiazin-10-ylpropan-2-amine;dihydrochloride
CID 23615719
diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium
CID 40508051
N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine;mercury(2+);diiodide;dihydroiodide
CID 138399821
10-(2-methyl-4-pyrrolidin-1-ylbutyl)phenothiazine
CID 15882871
N-methyl-1-phenothiazin-10-yl-N-(trideuteriomethyl)propan-2-amine
CID 46219426
10-[2-(4-methylpiperazin-1-yl)propyl]phenothiazine
CID 3024375

Frequently Asked Questions

What is the IUPAC name of N-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide?
The IUPAC name of N-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide (CID 12715275) is N-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide.
What is the SMILES notation for N-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide?
The canonical SMILES for N-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide is C=[N+]([O-])C(C)CN1c2ccccc2Sc2ccccc21.
What is the InChIKey of N-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide?
The InChIKey is GIAWCNHNLVGXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-12(17(2)19)11-18-13-7-3-5-9-15(13)20-16-10-6-4-8-14(16)18/h3-10,12H,2,11H2,1H3.
What are the key properties of N-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide?
N-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide has a molecular weight of 284.38 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenothiazin-10-ylpropan-2-yl)methanimine oxide is sourced from PubChem (CID 12715275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).