2-(4-methylsulfanylphenyl)-3-phenyl-6,7-dihydro-5H-1,4-diazepine

C18H18N2S — CID 44563840

IUPAC2-(4-methylsulfanylphenyl)-3-phenyl-6,7-dihydro-5H-1,4-diazepine
SMILESCSc1ccc(C2=NCCCN=C2c2ccccc2)cc1
InChIInChI=1S/C18H18N2S/c1-21-16-10-8-15(9-11-16)18-17(19-12-5-13-20-18)14-6-3-2-4-7-14/h2-4,6-11H,5,12-13H2,1H3
InChIKeyJFGJPOHNORNWNH-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.09
Rot. Bonds3

About 2-(4-methylsulfanylphenyl)-3-phenyl-6,7-dihydro-5H-1,4-diazepine

2-(4-methylsulfanylphenyl)-3-phenyl-6,7-dihydro-5H-1,4-diazepine (PubChem CID 44563840) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-3-phenyl-6,7-dihydro-5H-1,4-diazepine.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-3-phenyl-6,7-dihydro-5H-1,4-diazepine
PubChem CID44563840
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC Name2-(4-methylsulfanylphenyl)-3-phenyl-6,7-dihydro-5H-1,4-diazepine
SMILESCSc1ccc(C2=NCCCN=C2c2ccccc2)cc1
InChIInChI=1S/C18H18N2S/c1-21-16-10-8-15(9-11-16)18-17(19-12-5-13-20-18)14-6-3-2-4-7-14/h2-4,6-11H,5,12-13H2,1H3
InChIKeyJFGJPOHNORNWNH-UHFFFAOYSA-N
XLogP4.09
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-3-phenyl-6,7-dihydro-5H-1,4-diazepine?
The IUPAC name of 2-(4-methylsulfanylphenyl)-3-phenyl-6,7-dihydro-5H-1,4-diazepine (CID 44563840) is 2-(4-methylsulfanylphenyl)-3-phenyl-6,7-dihydro-5H-1,4-diazepine.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-3-phenyl-6,7-dihydro-5H-1,4-diazepine?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-3-phenyl-6,7-dihydro-5H-1,4-diazepine is CSc1ccc(C2=NCCCN=C2c2ccccc2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-3-phenyl-6,7-dihydro-5H-1,4-diazepine?
The InChIKey is JFGJPOHNORNWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S/c1-21-16-10-8-15(9-11-16)18-17(19-12-5-13-20-18)14-6-3-2-4-7-14/h2-4,6-11H,5,12-13H2,1H3.
What are the key properties of 2-(4-methylsulfanylphenyl)-3-phenyl-6,7-dihydro-5H-1,4-diazepine?
2-(4-methylsulfanylphenyl)-3-phenyl-6,7-dihydro-5H-1,4-diazepine has a molecular weight of 294.42 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-3-phenyl-6,7-dihydro-5H-1,4-diazepine is sourced from PubChem (CID 44563840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).