3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine

C17H19NS — CID 22368283

IUPAC3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2ccc(Sc3ccccc3)cc2CC1
InChIInChI=1S/C17H19NS/c1-18-11-9-14-7-8-17(13-15(14)10-12-18)19-16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3
InChIKeyKGJOYRUDEAWBBQ-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.87
Rot. Bonds2

About 3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine

3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 22368283) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID22368283
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC Name3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2ccc(Sc3ccccc3)cc2CC1
InChIInChI=1S/C17H19NS/c1-18-11-9-14-7-8-17(13-15(14)10-12-18)19-16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3
InChIKeyKGJOYRUDEAWBBQ-UHFFFAOYSA-N
XLogP3.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine (CID 22368283) is 3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine is CN1CCc2ccc(Sc3ccccc3)cc2CC1.
What is the InChIKey of 3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is KGJOYRUDEAWBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c1-18-11-9-14-7-8-17(13-15(14)10-12-18)19-16-5-3-2-4-6-16/h2-8,13H,9-12H2,1H3.
What are the key properties of 3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine?
3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 269.41 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 22368283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).