2-(3-methylbutylimino)-1,3-thiazinan-4-one

C9H16N2OS — CID 145121137

IUPAC2-(3-methylbutylimino)-1,3-thiazinan-4-one
SMILESCC(C)CC/N=C1/NC(=O)CCS1
InChIInChI=1S/C9H16N2OS/c1-7(2)3-5-10-9-11-8(12)4-6-13-9/h7H,3-6H2,1-2H3,(H,10,11,12)
InChIKeyZAZQZNWYNHWVIN-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.64
Rot. Bonds3

About 2-(3-methylbutylimino)-1,3-thiazinan-4-one

2-(3-methylbutylimino)-1,3-thiazinan-4-one (PubChem CID 145121137) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-(3-methylbutylimino)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-(3-methylbutylimino)-1,3-thiazinan-4-one
PubChem CID145121137
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name2-(3-methylbutylimino)-1,3-thiazinan-4-one
SMILESCC(C)CC/N=C1/NC(=O)CCS1
InChIInChI=1S/C9H16N2OS/c1-7(2)3-5-10-9-11-8(12)4-6-13-9/h7H,3-6H2,1-2H3,(H,10,11,12)
InChIKeyZAZQZNWYNHWVIN-UHFFFAOYSA-N
XLogP1.64
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylimino)-1,3-thiazinan-4-one?
The IUPAC name of 2-(3-methylbutylimino)-1,3-thiazinan-4-one (CID 145121137) is 2-(3-methylbutylimino)-1,3-thiazinan-4-one.
What is the SMILES notation for 2-(3-methylbutylimino)-1,3-thiazinan-4-one?
The canonical SMILES for 2-(3-methylbutylimino)-1,3-thiazinan-4-one is CC(C)CC/N=C1/NC(=O)CCS1.
What is the InChIKey of 2-(3-methylbutylimino)-1,3-thiazinan-4-one?
The InChIKey is ZAZQZNWYNHWVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-7(2)3-5-10-9-11-8(12)4-6-13-9/h7H,3-6H2,1-2H3,(H,10,11,12).
What are the key properties of 2-(3-methylbutylimino)-1,3-thiazinan-4-one?
2-(3-methylbutylimino)-1,3-thiazinan-4-one has a molecular weight of 200.31 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylimino)-1,3-thiazinan-4-one is sourced from PubChem (CID 145121137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).