1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione

C10H16N2O2S — CID 80587098

IUPAC1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione
SMILESO=C1CCN(CC2CCCS2)C(=O)CN1
InChIInChI=1S/C10H16N2O2S/c13-9-3-4-12(10(14)6-11-9)7-8-2-1-5-15-8/h8H,1-7H2,(H,11,13)
InChIKeyZTWICQWGAVQNLK-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.23
Rot. Bonds2

About 1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione

1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 80587098) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID80587098
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione
SMILESO=C1CCN(CC2CCCS2)C(=O)CN1
InChIInChI=1S/C10H16N2O2S/c13-9-3-4-12(10(14)6-11-9)7-8-2-1-5-15-8/h8H,1-7H2,(H,11,13)
InChIKeyZTWICQWGAVQNLK-UHFFFAOYSA-N
XLogP0.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(thian-2-ylmethyl)imidazolidin-4-one
CID 83270608
3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 80612068
2-methyl-3-(thian-2-ylmethyl)imidazolidin-4-one
CID 83271322
1-[2-(oxan-2-yl)ethyl]-1,4-diazepane-2,5-dione
CID 106003016
3-cyclohexyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
CID 80586867
2-propyl-3-(thian-2-ylmethyl)imidazolidin-4-one
CID 83271159
1-(2-methoxyethyl)-1,4-diazepane-2,5-dione
CID 64882784
2-(thian-2-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 80611986
8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
CID 23554676
1-(2-butoxyethyl)-1,4-diazepane-2,5-dione
CID 64882011
1-[(3,5-dimethylphenyl)methyl]-1,4-diazepane-2,5-dione
CID 64884559
1-(cyclobutylmethyl)piperazine-2,5-dione
CID 64956054

Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione (CID 80587098) is 1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione is O=C1CCN(CC2CCCS2)C(=O)CN1.
What is the InChIKey of 1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is ZTWICQWGAVQNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c13-9-3-4-12(10(14)6-11-9)7-8-2-1-5-15-8/h8H,1-7H2,(H,11,13).
What are the key properties of 1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione?
1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 228.32 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 80587098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).