10-butylphenothiazine;propane

C19H25NS — CID 177020956

IUPAC10-butylphenothiazine;propane
SMILESCCC.CCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H17NS.C3H8/c1-2-3-12-17-13-8-4-6-10-15(13)18-16-11-7-5-9-14(16)17;1-3-2/h4-11H,2-3,12H2,1H3;3H2,1-2H3
InChIKeyWTCAHRMAYPBFOT-UHFFFAOYSA-N
MW299.48 g/mol
LogP6.51
Rot. Bonds3

About 10-butylphenothiazine;propane

10-butylphenothiazine;propane (PubChem CID 177020956) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is 10-butylphenothiazine;propane.

Molecular Properties

Compound Name10-butylphenothiazine;propane
PubChem CID177020956
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC Name10-butylphenothiazine;propane
SMILESCCC.CCCCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H17NS.C3H8/c1-2-3-12-17-13-8-4-6-10-15(13)18-16-11-7-5-9-14(16)17;1-3-2/h4-11H,2-3,12H2,1H3;3H2,1-2H3
InChIKeyWTCAHRMAYPBFOT-UHFFFAOYSA-N
XLogP6.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
3-bromo-10-butylphenothiazine
CID 118645925
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
N-ethyl-3-phenothiazin-10-ylpropan-1-amine
CID 61387618
3-phenothiazin-10-ylpropan-1-amine
CID 11079240
10-(4-bromobutyl)phenothiazine
CID 14549797
N-methyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride
CID 155804735
2,4,6-tris[(2Z)-2-(3-butyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclohexane-1,3,5-trione
CID 102291930
1-bromo-10-dodecylphenothiazine
CID 175144859
10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine
CID 50917885
10-hexadecylphenothiazine-3-carboxamide
CID 102483865
diethyl(2-phenothiazin-10-ylethyl)azanium
CID 6918965

Frequently Asked Questions

What is the IUPAC name of 10-butylphenothiazine;propane?
The IUPAC name of 10-butylphenothiazine;propane (CID 177020956) is 10-butylphenothiazine;propane.
What is the SMILES notation for 10-butylphenothiazine;propane?
The canonical SMILES for 10-butylphenothiazine;propane is CCC.CCCCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of 10-butylphenothiazine;propane?
The InChIKey is WTCAHRMAYPBFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS.C3H8/c1-2-3-12-17-13-8-4-6-10-15(13)18-16-11-7-5-9-14(16)17;1-3-2/h4-11H,2-3,12H2,1H3;3H2,1-2H3.
What are the key properties of 10-butylphenothiazine;propane?
10-butylphenothiazine;propane has a molecular weight of 299.48 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butylphenothiazine;propane is sourced from PubChem (CID 177020956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).