1-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one

C11H22N2OS — CID 131981928

IUPAC1-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one
SMILESCSC(C)N1CCCN(C(C)(C)C)C1=O
InChIInChI=1S/C11H22N2OS/c1-9(15-5)12-7-6-8-13(10(12)14)11(2,3)4/h9H,6-8H2,1-5H3
InChIKeyWQQXEQXXVZATHS-UHFFFAOYSA-N
MW230.38 g/mol
LogP2.62
Rot. Bonds2

About 1-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one

1-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one (PubChem CID 131981928) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 1-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one
PubChem CID131981928
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name1-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one
SMILESCSC(C)N1CCCN(C(C)(C)C)C1=O
InChIInChI=1S/C11H22N2OS/c1-9(15-5)12-7-6-8-13(10(12)14)11(2,3)4/h9H,6-8H2,1-5H3
InChIKeyWQQXEQXXVZATHS-UHFFFAOYSA-N
XLogP2.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one 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-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one?
The IUPAC name of 1-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one (CID 131981928) is 1-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 1-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one?
The canonical SMILES for 1-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one is CSC(C)N1CCCN(C(C)(C)C)C1=O.
What is the InChIKey of 1-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one?
The InChIKey is WQQXEQXXVZATHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-9(15-5)12-7-6-8-13(10(12)14)11(2,3)4/h9H,6-8H2,1-5H3.
What are the key properties of 1-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one?
1-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one has a molecular weight of 230.38 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1-methylsulfanylethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 131981928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).