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

C13H22N2O2S — CID 114116781

IUPAC1-[(1-methylsulfanylcyclopropyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCSC1(CN2CCC(=O)NC(C(C)C)C2=O)CC1
InChIInChI=1S/C13H22N2O2S/c1-9(2)11-12(17)15(7-4-10(16)14-11)8-13(18-3)5-6-13/h9,11H,4-8H2,1-3H3,(H,14,16)
InChIKeyMYUJQWAWARWSFE-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.26
Rot. Bonds4

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

1-[(1-methylsulfanylcyclopropyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 114116781) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-[(1-methylsulfanylcyclopropyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(1-methylsulfanylcyclopropyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID114116781
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-[(1-methylsulfanylcyclopropyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCSC1(CN2CCC(=O)NC(C(C)C)C2=O)CC1
InChIInChI=1S/C13H22N2O2S/c1-9(2)11-12(17)15(7-4-10(16)14-11)8-13(18-3)5-6-13/h9,11H,4-8H2,1-3H3,(H,14,16)
InChIKeyMYUJQWAWARWSFE-UHFFFAOYSA-N
XLogP1.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1-methylsulfanylcyclopropyl)methyl]-3-propan-2-yl-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

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfanylcyclopropyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(1-methylsulfanylcyclopropyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione (CID 114116781) is 1-[(1-methylsulfanylcyclopropyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(1-methylsulfanylcyclopropyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(1-methylsulfanylcyclopropyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione is CSC1(CN2CCC(=O)NC(C(C)C)C2=O)CC1.
What is the InChIKey of 1-[(1-methylsulfanylcyclopropyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is MYUJQWAWARWSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-9(2)11-12(17)15(7-4-10(16)14-11)8-13(18-3)5-6-13/h9,11H,4-8H2,1-3H3,(H,14,16).
What are the key properties of 1-[(1-methylsulfanylcyclopropyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione?
1-[(1-methylsulfanylcyclopropyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 270.40 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfanylcyclopropyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 114116781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).