10-(2-phenylethyl)phenothiazine

C20H17NS — CID 4594348

IUPAC10-(2-phenylethyl)phenothiazine
SMILESc1ccc(CCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C20H17NS/c1-2-8-16(9-3-1)14-15-21-17-10-4-6-12-19(17)22-20-13-7-5-11-18(20)21/h1-13H,14-15H2
InChIKeyCDGMAOXFJJBPPM-UHFFFAOYSA-N
MW303.43 g/mol
LogP5.53
Rot. Bonds3

About 10-(2-phenylethyl)phenothiazine

10-(2-phenylethyl)phenothiazine (PubChem CID 4594348) has the molecular formula C20H17NS and a molecular weight of 303.43 g/mol. Its IUPAC name is 10-(2-phenylethyl)phenothiazine.

Molecular Properties

Compound Name10-(2-phenylethyl)phenothiazine
PubChem CID4594348
Molecular FormulaC20H17NS
Molecular Weight303.43 g/mol
Exact Mass303.11
IUPAC Name10-(2-phenylethyl)phenothiazine
SMILESc1ccc(CCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C20H17NS/c1-2-8-16(9-3-1)14-15-21-17-10-4-6-12-19(17)22-20-13-7-5-11-18(20)21/h1-13H,14-15H2
InChIKeyCDGMAOXFJJBPPM-UHFFFAOYSA-N
XLogP5.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.43
LogP ≤ 55.53
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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Frequently Asked Questions

What is the IUPAC name of 10-(2-phenylethyl)phenothiazine?
The IUPAC name of 10-(2-phenylethyl)phenothiazine (CID 4594348) is 10-(2-phenylethyl)phenothiazine.
What is the SMILES notation for 10-(2-phenylethyl)phenothiazine?
The canonical SMILES for 10-(2-phenylethyl)phenothiazine is c1ccc(CCN2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 10-(2-phenylethyl)phenothiazine?
The InChIKey is CDGMAOXFJJBPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NS/c1-2-8-16(9-3-1)14-15-21-17-10-4-6-12-19(17)22-20-13-7-5-11-18(20)21/h1-13H,14-15H2.
What are the key properties of 10-(2-phenylethyl)phenothiazine?
10-(2-phenylethyl)phenothiazine has a molecular weight of 303.43 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-phenylethyl)phenothiazine is sourced from PubChem (CID 4594348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).