1,2-diethyl-5-iodophenothiazine

C16H16INS — CID 141315265

IUPAC1,2-diethyl-5-iodophenothiazine
SMILESCCc1ccc2c(c1CC)=Nc1ccccc1S=2I
InChIInChI=1S/C16H16INS/c1-3-11-9-10-15-16(12(11)4-2)18-13-7-5-6-8-14(13)19(15)17/h5-10H,3-4H2,1-2H3
InChIKeyNIXLNNFLCYQVFI-UHFFFAOYSA-N
MW381.28 g/mol
LogP5.00
Rot. Bonds2

About 1,2-diethyl-5-iodophenothiazine

1,2-diethyl-5-iodophenothiazine (PubChem CID 141315265) has the molecular formula C16H16INS and a molecular weight of 381.28 g/mol. Its IUPAC name is 1,2-diethyl-5-iodophenothiazine.

Molecular Properties

Compound Name1,2-diethyl-5-iodophenothiazine
PubChem CID141315265
Molecular FormulaC16H16INS
Molecular Weight381.28 g/mol
Exact Mass381.00
IUPAC Name1,2-diethyl-5-iodophenothiazine
SMILESCCc1ccc2c(c1CC)=Nc1ccccc1S=2I
InChIInChI=1S/C16H16INS/c1-3-11-9-10-15-16(12(11)4-2)18-13-7-5-6-8-14(13)19(15)17/h5-10H,3-4H2,1-2H3
InChIKeyNIXLNNFLCYQVFI-UHFFFAOYSA-N
XLogP5.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.28
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1H-Phenothiazine
CID 15607651
3H-phenothiazine
CID 16019990
4aH-Phenothiazine
CID 16019991
2,3-Dipropyl-4-(trifluoromethyl)-1,5-benzothiazepine
CID 162414843
2-({-1-Methyl-3-[(2-sulfanylphenyl)imino]butylidene}-amino)-1-benzenethiol
CID 12089730
Phenothiazin-5-ium bromide
CID 129774366
Phenothiazine-5-iumchloride
CID 129854900
(Dimethylamino)-phenothiazin-5-ium chloride
CID 129857147
5-Iodo-1-(trifluoromethyl)phenothiazine
CID 140584252
5-Iodo-2-(trifluoromethyl)phenothiazine
CID 140584253
Amino-2-methyl-5-phenothiazinium chloride
CID 129837248
2-(Trifluoromethyl)-1H-phenothiazine
CID 71334002

Frequently Asked Questions

What is the IUPAC name of 1,2-diethyl-5-iodophenothiazine?
The IUPAC name of 1,2-diethyl-5-iodophenothiazine (CID 141315265) is 1,2-diethyl-5-iodophenothiazine.
What is the SMILES notation for 1,2-diethyl-5-iodophenothiazine?
The canonical SMILES for 1,2-diethyl-5-iodophenothiazine is CCc1ccc2c(c1CC)=Nc1ccccc1S=2I.
What is the InChIKey of 1,2-diethyl-5-iodophenothiazine?
The InChIKey is NIXLNNFLCYQVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INS/c1-3-11-9-10-15-16(12(11)4-2)18-13-7-5-6-8-14(13)19(15)17/h5-10H,3-4H2,1-2H3.
What are the key properties of 1,2-diethyl-5-iodophenothiazine?
1,2-diethyl-5-iodophenothiazine has a molecular weight of 381.28 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diethyl-5-iodophenothiazine is sourced from PubChem (CID 141315265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).