1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione

C16H22N2O2S — CID 79205747

IUPAC1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(CCSc2ccccc2)C1=O
InChIInChI=1S/C16H22N2O2S/c1-12(2)15-16(20)18(9-8-14(19)17-15)10-11-21-13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3,(H,17,19)
InChIKeyJUYUZMZPFHLBMP-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.15
Rot. Bonds5

About 1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione

1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 79205747) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID79205747
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(CCSc2ccccc2)C1=O
InChIInChI=1S/C16H22N2O2S/c1-12(2)15-16(20)18(9-8-14(19)17-15)10-11-21-13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3,(H,17,19)
InChIKeyJUYUZMZPFHLBMP-UHFFFAOYSA-N
XLogP2.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (CID 79205747) is 1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is CC(C)C1NC(=O)CCN(CCSc2ccccc2)C1=O.
What is the InChIKey of 1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is JUYUZMZPFHLBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12(2)15-16(20)18(9-8-14(19)17-15)10-11-21-13-6-4-3-5-7-13/h3-7,12,15H,8-11H2,1-2H3,(H,17,19).
What are the key properties of 1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 306.43 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 79205747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).