5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one

C9H17N3OS — CID 170909344

IUPAC5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one
SMILES[H]/N=C1\SCN(C(C)(C)C)C(=O)N1CC
InChIInChI=1S/C9H17N3OS/c1-5-11-7(10)14-6-12(8(11)13)9(2,3)4/h10H,5-6H2,1-4H3/b10-7-
InChIKeyJFXUAXPVDODTGE-YFHOEESVSA-N
MW215.32 g/mol
LogP2.17
Rot. Bonds1

About 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one

5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one (PubChem CID 170909344) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one
PubChem CID170909344
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one
SMILES[H]/N=C1\SCN(C(C)(C)C)C(=O)N1CC
InChIInChI=1S/C9H17N3OS/c1-5-11-7(10)14-6-12(8(11)13)9(2,3)4/h10H,5-6H2,1-4H3/b10-7-
InChIKeyJFXUAXPVDODTGE-YFHOEESVSA-N
XLogP2.17
TPSA47.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 52.17
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 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one?
The IUPAC name of 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one (CID 170909344) is 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one is [H]/N=C1\SCN(C(C)(C)C)C(=O)N1CC.
What is the InChIKey of 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one?
The InChIKey is JFXUAXPVDODTGE-YFHOEESVSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-5-11-7(10)14-6-12(8(11)13)9(2,3)4/h10H,5-6H2,1-4H3/b10-7-.
What are the key properties of 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one?
5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one has a molecular weight of 215.32 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-ethyl-2-imino-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 170909344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).