4,6-di(propan-2-yl)-1,3,5-triazinane-2-thione

C9H19N3S — CID 16763106

IUPAC4,6-di(propan-2-yl)-1,3,5-triazinane-2-thione
SMILESCC(C)C1NC(=S)NC(C(C)C)N1
InChIInChI=1S/C9H19N3S/c1-5(2)7-10-8(6(3)4)12-9(13)11-7/h5-8,10H,1-4H3,(H2,11,12,13)
InChIKeyBEMUJPMHJSGRDM-UHFFFAOYSA-N
MW201.34 g/mol
LogP1.02
Rot. Bonds2

About 4,6-di(propan-2-yl)-1,3,5-triazinane-2-thione

4,6-di(propan-2-yl)-1,3,5-triazinane-2-thione (PubChem CID 16763106) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 4,6-di(propan-2-yl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name4,6-di(propan-2-yl)-1,3,5-triazinane-2-thione
PubChem CID16763106
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name4,6-di(propan-2-yl)-1,3,5-triazinane-2-thione
SMILESCC(C)C1NC(=S)NC(C(C)C)N1
InChIInChI=1S/C9H19N3S/c1-5(2)7-10-8(6(3)4)12-9(13)11-7/h5-8,10H,1-4H3,(H2,11,12,13)
InChIKeyBEMUJPMHJSGRDM-UHFFFAOYSA-N
XLogP1.02
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-di(propan-2-yl)-1,3,5-triazinane-2-thione?
The IUPAC name of 4,6-di(propan-2-yl)-1,3,5-triazinane-2-thione (CID 16763106) is 4,6-di(propan-2-yl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 4,6-di(propan-2-yl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 4,6-di(propan-2-yl)-1,3,5-triazinane-2-thione is CC(C)C1NC(=S)NC(C(C)C)N1.
What is the InChIKey of 4,6-di(propan-2-yl)-1,3,5-triazinane-2-thione?
The InChIKey is BEMUJPMHJSGRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-5(2)7-10-8(6(3)4)12-9(13)11-7/h5-8,10H,1-4H3,(H2,11,12,13).
What are the key properties of 4,6-di(propan-2-yl)-1,3,5-triazinane-2-thione?
4,6-di(propan-2-yl)-1,3,5-triazinane-2-thione has a molecular weight of 201.34 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(propan-2-yl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 16763106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).