6-(2-hydroxypropyl)-1H-1,3,5-triazine-2,4-dithione

C6H9N3OS2 — CID 175020205

IUPAC6-(2-hydroxypropyl)-1H-1,3,5-triazine-2,4-dithione
SMILESCC(O)Cc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C6H9N3OS2/c1-3(10)2-4-7-5(11)9-6(12)8-4/h3,10H,2H2,1H3,(H2,7,8,9,11,12)
InChIKeySQMXKHLVERAYQO-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.12
Rot. Bonds2

About 6-(2-hydroxypropyl)-1H-1,3,5-triazine-2,4-dithione

6-(2-hydroxypropyl)-1H-1,3,5-triazine-2,4-dithione (PubChem CID 175020205) has the molecular formula C6H9N3OS2 and a molecular weight of 203.29 g/mol. Its IUPAC name is 6-(2-hydroxypropyl)-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-(2-hydroxypropyl)-1H-1,3,5-triazine-2,4-dithione
PubChem CID175020205
Molecular FormulaC6H9N3OS2
Molecular Weight203.29 g/mol
Exact Mass203.02
IUPAC Name6-(2-hydroxypropyl)-1H-1,3,5-triazine-2,4-dithione
SMILESCC(O)Cc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C6H9N3OS2/c1-3(10)2-4-7-5(11)9-6(12)8-4/h3,10H,2H2,1H3,(H2,7,8,9,11,12)
InChIKeySQMXKHLVERAYQO-UHFFFAOYSA-N
XLogP1.12
TPSA64.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 6-(2-hydroxypropyl)-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-(2-hydroxypropyl)-1H-1,3,5-triazine-2,4-dithione (CID 175020205) is 6-(2-hydroxypropyl)-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-(2-hydroxypropyl)-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-(2-hydroxypropyl)-1H-1,3,5-triazine-2,4-dithione is CC(O)Cc1nc(=S)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(2-hydroxypropyl)-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is SQMXKHLVERAYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS2/c1-3(10)2-4-7-5(11)9-6(12)8-4/h3,10H,2H2,1H3,(H2,7,8,9,11,12).
What are the key properties of 6-(2-hydroxypropyl)-1H-1,3,5-triazine-2,4-dithione?
6-(2-hydroxypropyl)-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 203.29 g/mol, XLogP of 1.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxypropyl)-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 175020205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).