3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one

C15H28N2OS — CID 59105256

IUPAC3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one
SMILESCCCCN1NSC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H28N2OS/c1-8-9-10-17-13(18)11(14(2,3)4)12(19-16-17)15(5,6)7/h16H,8-10H2,1-7H3
InChIKeyQBSOEHHHAPFPMC-UHFFFAOYSA-N
MW284.47 g/mol
LogP4.13
Rot. Bonds3

About 3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one

3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one (PubChem CID 59105256) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is 3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one.

Molecular Properties

Compound Name3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one
PubChem CID59105256
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one
SMILESCCCCN1NSC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C15H28N2OS/c1-8-9-10-17-13(18)11(14(2,3)4)12(19-16-17)15(5,6)7/h16H,8-10H2,1-7H3
InChIKeyQBSOEHHHAPFPMC-UHFFFAOYSA-N
XLogP4.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Butyl-4,5-ditert-butyl-1,3-dihydropyridazin-6-one
CID 20871985
2-butyl-4,5-ditert-butyl-1H-pyridazine-3,6-dione
CID 20871986
2-Butyl-4,5-ditert-butyl-1,2-thiazol-3-one
CID 21060921
N,2,3-triethylpent-2-enehydrazide
CID 23214182
1-Butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione
CID 23402538
4,5-Ditert-butyl-2-methyl-1,3-dihydropyridazin-6-one
CID 23402545
4,5-Ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione
CID 23552335
4,5-Ditert-butyl-2-propyl-1,3-dihydropyridazin-6-one
CID 23552367
4,5-ditert-butyl-2-propyl-1H-pyridazine-3,6-dione
CID 23552368
4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one
CID 23552379
4,5-Ditert-butyl-2-propyl-1,2-thiazol-3-one
CID 23552382
4,5-Ditert-butyl-2-methyl-1,6-dihydropyridazin-3-one
CID 59908900

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one?
The IUPAC name of 3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one (CID 59105256) is 3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one.
What is the SMILES notation for 3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one?
The canonical SMILES for 3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one is CCCCN1NSC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one?
The InChIKey is QBSOEHHHAPFPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-8-9-10-17-13(18)11(14(2,3)4)12(19-16-17)15(5,6)7/h16H,8-10H2,1-7H3.
What are the key properties of 3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one?
3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one has a molecular weight of 284.47 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one is sourced from PubChem (CID 59105256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).