1-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one

C15H20N2OS — CID 11161716

IUPAC1-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one
SMILESCCc1cccc(C)c1N1C(=O)CCN(CC)C1=S
InChIInChI=1S/C15H20N2OS/c1-4-12-8-6-7-11(3)14(12)17-13(18)9-10-16(5-2)15(17)19/h6-8H,4-5,9-10H2,1-3H3
InChIKeyBWOHPHKKQYDTDE-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.90
Rot. Bonds3

About 1-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one

1-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 11161716) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name1-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID11161716
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name1-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one
SMILESCCc1cccc(C)c1N1C(=O)CCN(CC)C1=S
InChIInChI=1S/C15H20N2OS/c1-4-12-8-6-7-11(3)14(12)17-13(18)9-10-16(5-2)15(17)19/h6-8H,4-5,9-10H2,1-3H3
InChIKeyBWOHPHKKQYDTDE-UHFFFAOYSA-N
XLogP2.90
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-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-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of 1-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one (CID 11161716) is 1-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for 1-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for 1-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one is CCc1cccc(C)c1N1C(=O)CCN(CC)C1=S.
What is the InChIKey of 1-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is BWOHPHKKQYDTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-4-12-8-6-7-11(3)14(12)17-13(18)9-10-16(5-2)15(17)19/h6-8H,4-5,9-10H2,1-3H3.
What are the key properties of 1-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one?
1-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 276.40 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethyl-6-methylphenyl)-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 11161716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).