1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione

C13H24N2O2S — CID 64972018

IUPAC1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(CC(C)CSC)C1=O
InChIInChI=1S/C13H24N2O2S/c1-4-5-11-13(17)15(7-6-12(16)14-11)8-10(2)9-18-3/h10-11H,4-9H2,1-3H3,(H,14,16)
InChIKeyFDRREMOEKFZHDJ-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.50
Rot. Bonds6

About 1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione

1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 64972018) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione
PubChem CID64972018
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(CC(C)CSC)C1=O
InChIInChI=1S/C13H24N2O2S/c1-4-5-11-13(17)15(7-6-12(16)14-11)8-10(2)9-18-3/h10-11H,4-9H2,1-3H3,(H,14,16)
InChIKeyFDRREMOEKFZHDJ-UHFFFAOYSA-N
XLogP1.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxy-2-methylpropyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64968632
3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
CID 64881850
1-[2-(4-methylcyclohexyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64972287
3-butan-2-yl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
CID 64883530
2-(2-methyl-3-methylsulfanylpropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79932313
1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione
CID 64956632
2-cyclopentyl-3-(2-methyl-3-methylsulfanylpropyl)-5-propylimidazolidin-4-one
CID 83256963
3-(2-methyl-3-methylsulfanylpropyl)-2,5-dipropylimidazolidin-4-one
CID 83256965
1-[(2-ethylphenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64973008
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 79238567
3-(2-methylpropyl)-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
CID 64972022
3-(2-methyl-3-methylsulfanylpropyl)-5-(2-methylpropyl)imidazolidin-4-one
CID 83257472

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione (CID 64972018) is 1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(CC(C)CSC)C1=O.
What is the InChIKey of 1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is FDRREMOEKFZHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-4-5-11-13(17)15(7-6-12(16)14-11)8-10(2)9-18-3/h10-11H,4-9H2,1-3H3,(H,14,16).
What are the key properties of 1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione?
1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione has a molecular weight of 272.41 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-methylsulfanylpropyl)-3-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64972018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).