3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane

C17H28N2S — CID 79223151

IUPAC3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane
SMILESCCC1(CC)CN(CCSc2ccccc2)CCCN1
InChIInChI=1S/C17H28N2S/c1-3-17(4-2)15-19(12-8-11-18-17)13-14-20-16-9-6-5-7-10-16/h5-7,9-10,18H,3-4,8,11-15H2,1-2H3
InChIKeyNOVBGROXIHCYEU-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.63
Rot. Bonds6

About 3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane

3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane (PubChem CID 79223151) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane
PubChem CID79223151
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane
SMILESCCC1(CC)CN(CCSc2ccccc2)CCCN1
InChIInChI=1S/C17H28N2S/c1-3-17(4-2)15-19(12-8-11-18-17)13-14-20-16-9-6-5-7-10-16/h5-7,9-10,18H,3-4,8,11-15H2,1-2H3
InChIKeyNOVBGROXIHCYEU-UHFFFAOYSA-N
XLogP3.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane?
The IUPAC name of 3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane (CID 79223151) is 3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane.
What is the SMILES notation for 3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane?
The canonical SMILES for 3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane is CCC1(CC)CN(CCSc2ccccc2)CCCN1.
What is the InChIKey of 3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane?
The InChIKey is NOVBGROXIHCYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-3-17(4-2)15-19(12-8-11-18-17)13-14-20-16-9-6-5-7-10-16/h5-7,9-10,18H,3-4,8,11-15H2,1-2H3.
What are the key properties of 3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane?
3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane has a molecular weight of 292.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(2-phenylsulfanylethyl)-1,4-diazepane is sourced from PubChem (CID 79223151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).