1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide

C15H21I4NOS — CID 173481491

IUPAC1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide
SMILESCC(C)c1cccc2c1Nc1ccccc1S2.I.I.I.I.O
InChIInChI=1S/C15H15NS.4HI.H2O/c1-10(2)11-6-5-9-14-15(11)16-12-7-3-4-8-13(12)17-14;;;;;/h3-10,16H,1-2H3;4*1H;1H2
InChIKeyBGCNGSCWFKREPE-UHFFFAOYSA-N
MW771.02 g/mol
LogP6.67
Rot. Bonds1

About 1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide

1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide (PubChem CID 173481491) has the molecular formula C15H21I4NOS and a molecular weight of 771.02 g/mol. Its IUPAC name is 1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide.

Molecular Properties

Compound Name1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide
PubChem CID173481491
Molecular FormulaC15H21I4NOS
Molecular Weight771.02 g/mol
Exact Mass770.75
IUPAC Name1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide
SMILESCC(C)c1cccc2c1Nc1ccccc1S2.I.I.I.I.O
InChIInChI=1S/C15H15NS.4HI.H2O/c1-10(2)11-6-5-9-14-15(11)16-12-7-3-4-8-13(12)17-14;;;;;/h3-10,16H,1-2H3;4*1H;1H2
InChIKeyBGCNGSCWFKREPE-UHFFFAOYSA-N
XLogP6.67
TPSA43.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.02
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide?
The IUPAC name of 1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide (CID 173481491) is 1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide.
What is the SMILES notation for 1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide?
The canonical SMILES for 1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide is CC(C)c1cccc2c1Nc1ccccc1S2.I.I.I.I.O.
What is the InChIKey of 1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide?
The InChIKey is BGCNGSCWFKREPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NS.4HI.H2O/c1-10(2)11-6-5-9-14-15(11)16-12-7-3-4-8-13(12)17-14;;;;;/h3-10,16H,1-2H3;4*1H;1H2.
What are the key properties of 1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide?
1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide has a molecular weight of 771.02 g/mol, XLogP of 6.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide is sourced from PubChem (CID 173481491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).