1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide

C16H23I4NOS — CID 173481515

IUPAC1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide
SMILESCCCCc1cccc2c1Nc1ccccc1S2.I.I.I.I.O
InChIInChI=1S/C16H17NS.4HI.H2O/c1-2-3-7-12-8-6-11-15-16(12)17-13-9-4-5-10-14(13)18-15;;;;;/h4-6,8-11,17H,2-3,7H2,1H3;4*1H;1H2
InChIKeyLGFBSFPKVWSTPP-UHFFFAOYSA-N
MW785.05 g/mol
LogP6.88
Rot. Bonds3

About 1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide

1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide (PubChem CID 173481515) has the molecular formula C16H23I4NOS and a molecular weight of 785.05 g/mol. Its IUPAC name is 1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide.

Molecular Properties

Compound Name1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide
PubChem CID173481515
Molecular FormulaC16H23I4NOS
Molecular Weight785.05 g/mol
Exact Mass784.77
IUPAC Name1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide
SMILESCCCCc1cccc2c1Nc1ccccc1S2.I.I.I.I.O
InChIInChI=1S/C16H17NS.4HI.H2O/c1-2-3-7-12-8-6-11-15-16(12)17-13-9-4-5-10-14(13)18-15;;;;;/h4-6,8-11,17H,2-3,7H2,1H3;4*1H;1H2
InChIKeyLGFBSFPKVWSTPP-UHFFFAOYSA-N
XLogP6.88
TPSA43.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.05
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-(10H-phenothiazin-1-yl)hexyl]-10H-phenothiazine
CID 141242278
1-(2-phenylethyl)-10H-phenothiazine
CID 141163863
1,2-di(tetracosyl)-10H-phenothiazine
CID 19756653
1-hexyl-5,10-dihydrophenazine
CID 141276378
1-(2-methylheptan-2-yl)-10H-phenothiazine
CID 54452151
1-propan-2-yl-10H-phenothiazine;hydrate;tetrahydroiodide
CID 173481491
ethane;10H-phenothiazine
CID 90730014
3-(10H-phenothiazin-1-yl)prop-1-en-1-amine
CID 66898751
1-(oxiran-2-ylmethyl)-10H-phenothiazine
CID 19424498
10H-phenothiazin-1-yl propane-1-sulfonate
CID 91514583
N,N-dimethyl-1-propyl-10H-phenothiazin-2-amine
CID 157406614
3-(10H-phenothiazin-4-yl)propan-1-ol
CID 22419378

Frequently Asked Questions

What is the IUPAC name of 1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide?
The IUPAC name of 1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide (CID 173481515) is 1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide.
What is the SMILES notation for 1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide?
The canonical SMILES for 1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide is CCCCc1cccc2c1Nc1ccccc1S2.I.I.I.I.O.
What is the InChIKey of 1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide?
The InChIKey is LGFBSFPKVWSTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS.4HI.H2O/c1-2-3-7-12-8-6-11-15-16(12)17-13-9-4-5-10-14(13)18-15;;;;;/h4-6,8-11,17H,2-3,7H2,1H3;4*1H;1H2.
What are the key properties of 1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide?
1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide has a molecular weight of 785.05 g/mol, XLogP of 6.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-10H-phenothiazine;hydrate;tetrahydroiodide is sourced from PubChem (CID 173481515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).