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

C7H13N3OS — CID 173444768

IUPAC5-tert-butyl-2-imino-1,3,5-thiadiazinan-4-one
SMILES[H]/N=C1/NC(=O)N(C(C)(C)C)CS1
InChIInChI=1S/C7H13N3OS/c1-7(2,3)10-4-12-5(8)9-6(10)11/h4H2,1-3H3,(H2,8,9,11)
InChIKeyDKXPJWSAHXFYGC-UHFFFAOYSA-N
MW187.27 g/mol
LogP1.44
Rot. Bonds

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

5-tert-butyl-2-imino-1,3,5-thiadiazinan-4-one (PubChem CID 173444768) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 5-tert-butyl-2-imino-1,3,5-thiadiazinan-4-one.

Molecular Properties

Compound Name5-tert-butyl-2-imino-1,3,5-thiadiazinan-4-one
PubChem CID173444768
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name5-tert-butyl-2-imino-1,3,5-thiadiazinan-4-one
SMILES[H]/N=C1/NC(=O)N(C(C)(C)C)CS1
InChIInChI=1S/C7H13N3OS/c1-7(2,3)10-4-12-5(8)9-6(10)11/h4H2,1-3H3,(H2,8,9,11)
InChIKeyDKXPJWSAHXFYGC-UHFFFAOYSA-N
XLogP1.44
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.44
H-Bond Donors ≤ 52
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-2-imino-1,3,5-thiadiazinan-4-one?
The IUPAC name of 5-tert-butyl-2-imino-1,3,5-thiadiazinan-4-one (CID 173444768) is 5-tert-butyl-2-imino-1,3,5-thiadiazinan-4-one.
What is the SMILES notation for 5-tert-butyl-2-imino-1,3,5-thiadiazinan-4-one?
The canonical SMILES for 5-tert-butyl-2-imino-1,3,5-thiadiazinan-4-one is [H]/N=C1/NC(=O)N(C(C)(C)C)CS1.
What is the InChIKey of 5-tert-butyl-2-imino-1,3,5-thiadiazinan-4-one?
The InChIKey is DKXPJWSAHXFYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c1-7(2,3)10-4-12-5(8)9-6(10)11/h4H2,1-3H3,(H2,8,9,11).
What are the key properties of 5-tert-butyl-2-imino-1,3,5-thiadiazinan-4-one?
5-tert-butyl-2-imino-1,3,5-thiadiazinan-4-one has a molecular weight of 187.27 g/mol, XLogP of 1.44, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-imino-1,3,5-thiadiazinan-4-one is sourced from PubChem (CID 173444768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).