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

C18H17ClN2S — CID 44563867

IUPAC2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-6,7-dihydro-5H-1,4-diazepine
SMILESCSc1ccc(C2=NCCCN=C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClN2S/c1-22-16-9-5-14(6-10-16)18-17(20-11-2-12-21-18)13-3-7-15(19)8-4-13/h3-10H,2,11-12H2,1H3
InChIKeyGHSJFDKWVQWWAP-UHFFFAOYSA-N
MW328.87 g/mol
LogP4.74
Rot. Bonds3

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

2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-6,7-dihydro-5H-1,4-diazepine (PubChem CID 44563867) has the molecular formula C18H17ClN2S and a molecular weight of 328.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-6,7-dihydro-5H-1,4-diazepine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-6,7-dihydro-5H-1,4-diazepine
PubChem CID44563867
Molecular FormulaC18H17ClN2S
Molecular Weight328.87 g/mol
Exact Mass328.08
IUPAC Name2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-6,7-dihydro-5H-1,4-diazepine
SMILESCSc1ccc(C2=NCCCN=C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H17ClN2S/c1-22-16-9-5-14(6-10-16)18-17(20-11-2-12-21-18)13-3-7-15(19)8-4-13/h3-10H,2,11-12H2,1H3
InChIKeyGHSJFDKWVQWWAP-UHFFFAOYSA-N
XLogP4.74
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-6,7-dihydro-5H-1,4-diazepine?
The IUPAC name of 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-6,7-dihydro-5H-1,4-diazepine (CID 44563867) is 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-6,7-dihydro-5H-1,4-diazepine.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-6,7-dihydro-5H-1,4-diazepine?
The canonical SMILES for 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-6,7-dihydro-5H-1,4-diazepine is CSc1ccc(C2=NCCCN=C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-6,7-dihydro-5H-1,4-diazepine?
The InChIKey is GHSJFDKWVQWWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2S/c1-22-16-9-5-14(6-10-16)18-17(20-11-2-12-21-18)13-3-7-15(19)8-4-13/h3-10H,2,11-12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-6,7-dihydro-5H-1,4-diazepine?
2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-6,7-dihydro-5H-1,4-diazepine has a molecular weight of 328.87 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-6,7-dihydro-5H-1,4-diazepine is sourced from PubChem (CID 44563867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).