5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine

C15H12F3IN2S — CID 140584188

IUPAC5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine
SMILESCN(C)c1ccc2c(c1)=S(I)c1cccc(C(F)(F)F)c1N=2
InChIInChI=1S/C15H12F3IN2S/c1-21(2)9-6-7-11-13(8-9)22(19)12-5-3-4-10(14(12)20-11)15(16,17)18/h3-8H,1-2H3
InChIKeyXJCIBNAOWKUQRD-UHFFFAOYSA-N
MW436.24 g/mol
LogP4.96
Rot. Bonds1

About 5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine

5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine (PubChem CID 140584188) has the molecular formula C15H12F3IN2S and a molecular weight of 436.24 g/mol. Its IUPAC name is 5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine.

Molecular Properties

Compound Name5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine
PubChem CID140584188
Molecular FormulaC15H12F3IN2S
Molecular Weight436.24 g/mol
Exact Mass435.97
IUPAC Name5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine
SMILESCN(C)c1ccc2c(c1)=S(I)c1cccc(C(F)(F)F)c1N=2
InChIInChI=1S/C15H12F3IN2S/c1-21(2)9-6-7-11-13(8-9)22(19)12-5-3-4-10(14(12)20-11)15(16,17)18/h3-8H,1-2H3
InChIKeyXJCIBNAOWKUQRD-UHFFFAOYSA-N
XLogP4.96
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.24
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine?
The IUPAC name of 5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine (CID 140584188) is 5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine.
What is the SMILES notation for 5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine?
The canonical SMILES for 5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine is CN(C)c1ccc2c(c1)=S(I)c1cccc(C(F)(F)F)c1N=2.
What is the InChIKey of 5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine?
The InChIKey is XJCIBNAOWKUQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3IN2S/c1-21(2)9-6-7-11-13(8-9)22(19)12-5-3-4-10(14(12)20-11)15(16,17)18/h3-8H,1-2H3.
What are the key properties of 5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine?
5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine has a molecular weight of 436.24 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine is sourced from PubChem (CID 140584188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).