2-(2,5-dimethylhexan-3-yl)-10-methylphenothiazine

C21H27NS — CID 167079744

IUPAC2-(2,5-dimethylhexan-3-yl)-10-methylphenothiazine
SMILESCC(C)CC(c1ccc2c(c1)N(C)c1ccccc1S2)C(C)C
InChIInChI=1S/C21H27NS/c1-14(2)12-17(15(3)4)16-10-11-21-19(13-16)22(5)18-8-6-7-9-20(18)23-21/h6-11,13-15,17H,12H2,1-5H3
InChIKeyFAGQMCVFYZNPFF-UHFFFAOYSA-N
MW325.52 g/mol
LogP6.70
Rot. Bonds4

About 2-(2,5-dimethylhexan-3-yl)-10-methylphenothiazine

2-(2,5-dimethylhexan-3-yl)-10-methylphenothiazine (PubChem CID 167079744) has the molecular formula C21H27NS and a molecular weight of 325.52 g/mol. Its IUPAC name is 2-(2,5-dimethylhexan-3-yl)-10-methylphenothiazine.

Molecular Properties

Compound Name2-(2,5-dimethylhexan-3-yl)-10-methylphenothiazine
PubChem CID167079744
Molecular FormulaC21H27NS
Molecular Weight325.52 g/mol
Exact Mass325.19
IUPAC Name2-(2,5-dimethylhexan-3-yl)-10-methylphenothiazine
SMILESCC(C)CC(c1ccc2c(c1)N(C)c1ccccc1S2)C(C)C
InChIInChI=1S/C21H27NS/c1-14(2)12-17(15(3)4)16-10-11-21-19(13-16)22(5)18-8-6-7-9-20(18)23-21/h6-11,13-15,17H,12H2,1-5H3
InChIKeyFAGQMCVFYZNPFF-UHFFFAOYSA-N
XLogP6.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.52
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dimethylhexan-3-yl)-10H-phenothiazine
CID 163372266
2-(10-methylphenothiazin-2-yl)acetaldehyde
CID 87418442
10-methyl-2-[[(10-methylphenothiazin-2-yl)methylhexasulfanyl]methyl]phenothiazine
CID 178090478
N,N-dimethyl-2-(10-methylphenothiazin-2-yl)oxyethanamine
CID 15129039
2-[[2,6-dimethyl-1-(4-propan-2-ylphenyl)pyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole
CID 2312216
N,2-dimethyl-1-[4-(10-methylphenothiazin-2-yl)-1,3-thiazol-2-yl]propan-1-amine
CID 67214839
10-(3-methylbutan-2-yl)phenothiazine
CID 153119553
10-methyl-3-pyridin-4-ylphenothiazine
CID 71011962
3-methoxy-10-methylphenothiazine
CID 18761115
5-methylpyrido[3,4-b][1,4]benzothiazine
CID 23521305
10-(3-piperazin-1-ylpropyl)-2-propan-2-ylphenothiazine
CID 70892769
(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione
CID 171377192

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylhexan-3-yl)-10-methylphenothiazine?
The IUPAC name of 2-(2,5-dimethylhexan-3-yl)-10-methylphenothiazine (CID 167079744) is 2-(2,5-dimethylhexan-3-yl)-10-methylphenothiazine.
What is the SMILES notation for 2-(2,5-dimethylhexan-3-yl)-10-methylphenothiazine?
The canonical SMILES for 2-(2,5-dimethylhexan-3-yl)-10-methylphenothiazine is CC(C)CC(c1ccc2c(c1)N(C)c1ccccc1S2)C(C)C.
What is the InChIKey of 2-(2,5-dimethylhexan-3-yl)-10-methylphenothiazine?
The InChIKey is FAGQMCVFYZNPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NS/c1-14(2)12-17(15(3)4)16-10-11-21-19(13-16)22(5)18-8-6-7-9-20(18)23-21/h6-11,13-15,17H,12H2,1-5H3.
What are the key properties of 2-(2,5-dimethylhexan-3-yl)-10-methylphenothiazine?
2-(2,5-dimethylhexan-3-yl)-10-methylphenothiazine has a molecular weight of 325.52 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylhexan-3-yl)-10-methylphenothiazine is sourced from PubChem (CID 167079744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).