1-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione

C14H24N2O2S — CID 80730835

IUPAC1-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(CC2(C)CCCS2)C1=O
InChIInChI=1S/C14H24N2O2S/c1-10(2)12-13(18)16(7-5-11(17)15-12)9-14(3)6-4-8-19-14/h10,12H,4-9H2,1-3H3,(H,15,17)
InChIKeyOFISJZQGUCEWCO-UHFFFAOYSA-N
MW284.42 g/mol
LogP1.65
Rot. Bonds3

About 1-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione

1-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 80730835) has the molecular formula C14H24N2O2S and a molecular weight of 284.42 g/mol. Its IUPAC name is 1-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID80730835
Molecular FormulaC14H24N2O2S
Molecular Weight284.42 g/mol
Exact Mass284.16
IUPAC Name1-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(CC2(C)CCCS2)C1=O
InChIInChI=1S/C14H24N2O2S/c1-10(2)12-13(18)16(7-5-11(17)15-12)9-14(3)6-4-8-19-14/h10,12H,4-9H2,1-3H3,(H,15,17)
InChIKeyOFISJZQGUCEWCO-UHFFFAOYSA-N
XLogP1.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione (CID 80730835) is 1-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione is CC(C)C1NC(=O)CCN(CC2(C)CCCS2)C1=O.
What is the InChIKey of 1-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is OFISJZQGUCEWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c1-10(2)12-13(18)16(7-5-11(17)15-12)9-14(3)6-4-8-19-14/h10,12H,4-9H2,1-3H3,(H,15,17).
What are the key properties of 1-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione?
1-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 284.42 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylthiolan-2-yl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 80730835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).