3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione

C13H20N2O2S — CID 106433087

IUPAC3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione
SMILESC#CCSCCN1CCC(=O)NC(C(C)C)C1=O
InChIInChI=1S/C13H20N2O2S/c1-4-8-18-9-7-15-6-5-11(16)14-12(10(2)3)13(15)17/h1,10,12H,5-9H2,2-3H3,(H,14,16)
InChIKeyYRRSJRRGTMBHSN-UHFFFAOYSA-N
MW268.38 g/mol
LogP0.73
Rot. Bonds5

About 3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione

3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione (PubChem CID 106433087) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione
PubChem CID106433087
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione
SMILESC#CCSCCN1CCC(=O)NC(C(C)C)C1=O
InChIInChI=1S/C13H20N2O2S/c1-4-8-18-9-7-15-6-5-11(16)14-12(10(2)3)13(15)17/h1,10,12H,5-9H2,2-3H3,(H,14,16)
InChIKeyYRRSJRRGTMBHSN-UHFFFAOYSA-N
XLogP0.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-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

1-(2-phenylsulfanylethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 79205747
1-(3-methoxypropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64884105
1-(3-methoxy-3-methylbutyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 103017037
3-amino-1-(2-prop-2-ynylsulfanylethyl)piperidin-2-one
CID 106432535
3-propan-2-yl-1-(3-propoxypropyl)-1,4-diazepane-2,5-dione
CID 82947185
11-(2-prop-2-ynylsulfanylethyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione
CID 106432997
1-[(1-methylsulfanylcyclopropyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 114116781
1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione
CID 64972576
1-[(2-chlorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64882159
1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64883719
1-cyclopropyl-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64958484
2,3-dimethyl-1-(2-prop-2-ynylsulfanylethyl)piperidin-4-one
CID 106429760

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione (CID 106433087) is 3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione is C#CCSCCN1CCC(=O)NC(C(C)C)C1=O.
What is the InChIKey of 3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione?
The InChIKey is YRRSJRRGTMBHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-8-18-9-7-15-6-5-11(16)14-12(10(2)3)13(15)17/h1,10,12H,5-9H2,2-3H3,(H,14,16).
What are the key properties of 3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione?
3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione has a molecular weight of 268.38 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 106433087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).