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

C15H24N2O2S — CID 80612068

IUPAC3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(CC2CCCCS2)C1=O
InChIInChI=1S/C15H24N2O2S/c1-15(11-5-6-11)14(19)17(8-7-13(18)16-15)10-12-4-2-3-9-20-12/h11-12H,2-10H2,1H3,(H,16,18)
InChIKeyIDMUFNLFGQBFCI-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.79
Rot. Bonds3

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

3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione (PubChem CID 80612068) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione
PubChem CID80612068
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(CC2CCCCS2)C1=O
InChIInChI=1S/C15H24N2O2S/c1-15(11-5-6-11)14(19)17(8-7-13(18)16-15)10-12-4-2-3-9-20-12/h11-12H,2-10H2,1H3,(H,16,18)
InChIKeyIDMUFNLFGQBFCI-UHFFFAOYSA-N
XLogP1.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclopropyl-3,6-dimethyl-1-(thian-2-ylmethyl)piperazine-2,5-dione
CID 80613039
3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione
CID 81041950
3-cyclopropyl-1-(2-methoxyethyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64882056
3-cyclopropyl-3-methyl-1-(pyrimidin-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64883027
3-cyclopropyl-3,6-dimethyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
CID 80587066
1-(thiolan-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 80587098
3-cyclopropyl-6-ethyl-3-methyl-1-(thiolan-2-ylmethyl)piperazine-2,5-dione
CID 80586911
3-cyclopropyl-3-methyl-1-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,4-diazepane-2,5-dione
CID 106383741
1-[(5-bromothiophen-2-yl)methyl]-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione
CID 64883611
1-(cyclopentylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64881833
3-cyclopropyl-3-methyl-1-(1-methylcyclohexyl)-1,4-diazepane-2,5-dione
CID 64968236
3-cyclopropyl-3-methyl-1-(2-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64962404

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione (CID 80612068) is 3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione is CC1(C2CC2)NC(=O)CCN(CC2CCCCS2)C1=O.
What is the InChIKey of 3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione?
The InChIKey is IDMUFNLFGQBFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-15(11-5-6-11)14(19)17(8-7-13(18)16-15)10-12-4-2-3-9-20-12/h11-12H,2-10H2,1H3,(H,16,18).
What are the key properties of 3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione?
3-cyclopropyl-3-methyl-1-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione has a molecular weight of 296.44 g/mol, XLogP of 1.79, 3 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-(thian-2-ylmethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 80612068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).