5-(2-hydroxypropyl)-1-methyl-1,3,5-triazinane-2-thione

C7H15N3OS — CID 14070316

IUPAC5-(2-hydroxypropyl)-1-methyl-1,3,5-triazinane-2-thione
SMILESCC(O)CN1CNC(=S)N(C)C1
InChIInChI=1S/C7H15N3OS/c1-6(11)3-10-4-8-7(12)9(2)5-10/h6,11H,3-5H2,1-2H3,(H,8,12)
InChIKeyGPLUWIKWAKLJEG-UHFFFAOYSA-N
MW189.28 g/mol
LogP-0.60
Rot. Bonds2

About 5-(2-hydroxypropyl)-1-methyl-1,3,5-triazinane-2-thione

5-(2-hydroxypropyl)-1-methyl-1,3,5-triazinane-2-thione (PubChem CID 14070316) has the molecular formula C7H15N3OS and a molecular weight of 189.28 g/mol. Its IUPAC name is 5-(2-hydroxypropyl)-1-methyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(2-hydroxypropyl)-1-methyl-1,3,5-triazinane-2-thione
PubChem CID14070316
Molecular FormulaC7H15N3OS
Molecular Weight189.28 g/mol
Exact Mass189.09
IUPAC Name5-(2-hydroxypropyl)-1-methyl-1,3,5-triazinane-2-thione
SMILESCC(O)CN1CNC(=S)N(C)C1
InChIInChI=1S/C7H15N3OS/c1-6(11)3-10-4-8-7(12)9(2)5-10/h6,11H,3-5H2,1-2H3,(H,8,12)
InChIKeyGPLUWIKWAKLJEG-UHFFFAOYSA-N
XLogP-0.60
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-(2-hydroxypropyl)-1-methyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(2-hydroxypropyl)-1-methyl-1,3,5-triazinane-2-thione (CID 14070316) is 5-(2-hydroxypropyl)-1-methyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(2-hydroxypropyl)-1-methyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(2-hydroxypropyl)-1-methyl-1,3,5-triazinane-2-thione is CC(O)CN1CNC(=S)N(C)C1.
What is the InChIKey of 5-(2-hydroxypropyl)-1-methyl-1,3,5-triazinane-2-thione?
The InChIKey is GPLUWIKWAKLJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3OS/c1-6(11)3-10-4-8-7(12)9(2)5-10/h6,11H,3-5H2,1-2H3,(H,8,12).
What are the key properties of 5-(2-hydroxypropyl)-1-methyl-1,3,5-triazinane-2-thione?
5-(2-hydroxypropyl)-1-methyl-1,3,5-triazinane-2-thione has a molecular weight of 189.28 g/mol, XLogP of -0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxypropyl)-1-methyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 14070316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).