3-tert-butyl-6-methylsulfanyl-1-(propan-2-ylideneamino)-1,3,5-triazinane-2,4-dione

C11H20N4O2S — CID 21400345

IUPAC3-tert-butyl-6-methylsulfanyl-1-(propan-2-ylideneamino)-1,3,5-triazinane-2,4-dione
SMILESCSC1NC(=O)N(C(C)(C)C)C(=O)N1N=C(C)C
InChIInChI=1S/C11H20N4O2S/c1-7(2)13-15-9(18-6)12-8(16)14(10(15)17)11(3,4)5/h9H,1-6H3,(H,12,16)
InChIKeyFXYKYROAIJVTSS-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.27
Rot. Bonds2

About 3-tert-butyl-6-methylsulfanyl-1-(propan-2-ylideneamino)-1,3,5-triazinane-2,4-dione

3-tert-butyl-6-methylsulfanyl-1-(propan-2-ylideneamino)-1,3,5-triazinane-2,4-dione (PubChem CID 21400345) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-tert-butyl-6-methylsulfanyl-1-(propan-2-ylideneamino)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name3-tert-butyl-6-methylsulfanyl-1-(propan-2-ylideneamino)-1,3,5-triazinane-2,4-dione
PubChem CID21400345
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name3-tert-butyl-6-methylsulfanyl-1-(propan-2-ylideneamino)-1,3,5-triazinane-2,4-dione
SMILESCSC1NC(=O)N(C(C)(C)C)C(=O)N1N=C(C)C
InChIInChI=1S/C11H20N4O2S/c1-7(2)13-15-9(18-6)12-8(16)14(10(15)17)11(3,4)5/h9H,1-6H3,(H,12,16)
InChIKeyFXYKYROAIJVTSS-UHFFFAOYSA-N
XLogP2.27
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-tert-butyl-6-methylsulfanyl-1-(propan-2-ylideneamino)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 3-tert-butyl-6-methylsulfanyl-1-(propan-2-ylideneamino)-1,3,5-triazinane-2,4-dione (CID 21400345) is 3-tert-butyl-6-methylsulfanyl-1-(propan-2-ylideneamino)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 3-tert-butyl-6-methylsulfanyl-1-(propan-2-ylideneamino)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 3-tert-butyl-6-methylsulfanyl-1-(propan-2-ylideneamino)-1,3,5-triazinane-2,4-dione is CSC1NC(=O)N(C(C)(C)C)C(=O)N1N=C(C)C.
What is the InChIKey of 3-tert-butyl-6-methylsulfanyl-1-(propan-2-ylideneamino)-1,3,5-triazinane-2,4-dione?
The InChIKey is FXYKYROAIJVTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-7(2)13-15-9(18-6)12-8(16)14(10(15)17)11(3,4)5/h9H,1-6H3,(H,12,16).
What are the key properties of 3-tert-butyl-6-methylsulfanyl-1-(propan-2-ylideneamino)-1,3,5-triazinane-2,4-dione?
3-tert-butyl-6-methylsulfanyl-1-(propan-2-ylideneamino)-1,3,5-triazinane-2,4-dione has a molecular weight of 272.37 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methylsulfanyl-1-(propan-2-ylideneamino)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 21400345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).