5-tert-butyl-4,6-dimethyl-1,3,5-triazinane-2-thione

C9H19N3S — CID 20632645

IUPAC5-tert-butyl-4,6-dimethyl-1,3,5-triazinane-2-thione
SMILESCC1NC(=S)NC(C)N1C(C)(C)C
InChIInChI=1S/C9H19N3S/c1-6-10-8(13)11-7(2)12(6)9(3,4)5/h6-7H,1-5H3,(H2,10,11,13)
InChIKeyOUGGBOUDJPQEGM-UHFFFAOYSA-N
MW201.34 g/mol
LogP1.26
Rot. Bonds

About 5-tert-butyl-4,6-dimethyl-1,3,5-triazinane-2-thione

5-tert-butyl-4,6-dimethyl-1,3,5-triazinane-2-thione (PubChem CID 20632645) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 5-tert-butyl-4,6-dimethyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-tert-butyl-4,6-dimethyl-1,3,5-triazinane-2-thione
PubChem CID20632645
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name5-tert-butyl-4,6-dimethyl-1,3,5-triazinane-2-thione
SMILESCC1NC(=S)NC(C)N1C(C)(C)C
InChIInChI=1S/C9H19N3S/c1-6-10-8(13)11-7(2)12(6)9(3,4)5/h6-7H,1-5H3,(H2,10,11,13)
InChIKeyOUGGBOUDJPQEGM-UHFFFAOYSA-N
XLogP1.26
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4,6-dimethyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-tert-butyl-4,6-dimethyl-1,3,5-triazinane-2-thione (CID 20632645) is 5-tert-butyl-4,6-dimethyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-tert-butyl-4,6-dimethyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-tert-butyl-4,6-dimethyl-1,3,5-triazinane-2-thione is CC1NC(=S)NC(C)N1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4,6-dimethyl-1,3,5-triazinane-2-thione?
The InChIKey is OUGGBOUDJPQEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-6-10-8(13)11-7(2)12(6)9(3,4)5/h6-7H,1-5H3,(H2,10,11,13).
What are the key properties of 5-tert-butyl-4,6-dimethyl-1,3,5-triazinane-2-thione?
5-tert-butyl-4,6-dimethyl-1,3,5-triazinane-2-thione has a molecular weight of 201.34 g/mol, XLogP of 1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4,6-dimethyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 20632645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).