3-cyclopropyl-3-methyl-1-(2-methylsulfanylethyl)-1,4-diazepane-2,5-dione

C12H20N2O2S — CID 64971471

IUPAC3-cyclopropyl-3-methyl-1-(2-methylsulfanylethyl)-1,4-diazepane-2,5-dione
SMILESCSCCN1CCC(=O)NC(C)(C2CC2)C1=O
InChIInChI=1S/C12H20N2O2S/c1-12(9-3-4-9)11(16)14(7-8-17-2)6-5-10(15)13-12/h9H,3-8H2,1-2H3,(H,13,15)
InChIKeyYTPGJPIUWLZPFX-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.87
Rot. Bonds4

About 3-cyclopropyl-3-methyl-1-(2-methylsulfanylethyl)-1,4-diazepane-2,5-dione

3-cyclopropyl-3-methyl-1-(2-methylsulfanylethyl)-1,4-diazepane-2,5-dione (PubChem CID 64971471) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-1-(2-methylsulfanylethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-1-(2-methylsulfanylethyl)-1,4-diazepane-2,5-dione
PubChem CID64971471
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-cyclopropyl-3-methyl-1-(2-methylsulfanylethyl)-1,4-diazepane-2,5-dione
SMILESCSCCN1CCC(=O)NC(C)(C2CC2)C1=O
InChIInChI=1S/C12H20N2O2S/c1-12(9-3-4-9)11(16)14(7-8-17-2)6-5-10(15)13-12/h9H,3-8H2,1-2H3,(H,13,15)
InChIKeyYTPGJPIUWLZPFX-UHFFFAOYSA-N
XLogP0.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-1-(2-methylsulfanylethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-3-methyl-1-(2-methylsulfanylethyl)-1,4-diazepane-2,5-dione (CID 64971471) is 3-cyclopropyl-3-methyl-1-(2-methylsulfanylethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-3-methyl-1-(2-methylsulfanylethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-3-methyl-1-(2-methylsulfanylethyl)-1,4-diazepane-2,5-dione is CSCCN1CCC(=O)NC(C)(C2CC2)C1=O.
What is the InChIKey of 3-cyclopropyl-3-methyl-1-(2-methylsulfanylethyl)-1,4-diazepane-2,5-dione?
The InChIKey is YTPGJPIUWLZPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(9-3-4-9)11(16)14(7-8-17-2)6-5-10(15)13-12/h9H,3-8H2,1-2H3,(H,13,15).
What are the key properties of 3-cyclopropyl-3-methyl-1-(2-methylsulfanylethyl)-1,4-diazepane-2,5-dione?
3-cyclopropyl-3-methyl-1-(2-methylsulfanylethyl)-1,4-diazepane-2,5-dione has a molecular weight of 256.37 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methyl-1-(2-methylsulfanylethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64971471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).