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

C14H24N4S2 — CID 123650591

IUPAC6-(3-cyclooctylpropylamino)-1H-1,3,5-triazine-2,4-dithione
SMILESS=c1nc(NCCCC2CCCCCCC2)[nH]c(=S)[nH]1
InChIInChI=1S/C14H24N4S2/c19-13-16-12(17-14(20)18-13)15-10-6-9-11-7-4-2-1-3-5-8-11/h11H,1-10H2,(H3,15,16,17,18,19,20)
InChIKeyQYXGSTSDTJMRCO-UHFFFAOYSA-N
MW312.51 g/mol
LogP4.75
Rot. Bonds5

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

6-(3-cyclooctylpropylamino)-1H-1,3,5-triazine-2,4-dithione (PubChem CID 123650591) has the molecular formula C14H24N4S2 and a molecular weight of 312.51 g/mol. Its IUPAC name is 6-(3-cyclooctylpropylamino)-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-(3-cyclooctylpropylamino)-1H-1,3,5-triazine-2,4-dithione
PubChem CID123650591
Molecular FormulaC14H24N4S2
Molecular Weight312.51 g/mol
Exact Mass312.14
IUPAC Name6-(3-cyclooctylpropylamino)-1H-1,3,5-triazine-2,4-dithione
SMILESS=c1nc(NCCCC2CCCCCCC2)[nH]c(=S)[nH]1
InChIInChI=1S/C14H24N4S2/c19-13-16-12(17-14(20)18-13)15-10-6-9-11-7-4-2-1-3-5-8-11/h11H,1-10H2,(H3,15,16,17,18,19,20)
InChIKeyQYXGSTSDTJMRCO-UHFFFAOYSA-N
XLogP4.75
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.51
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyclooctylpropylamino)-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-(3-cyclooctylpropylamino)-1H-1,3,5-triazine-2,4-dithione (CID 123650591) is 6-(3-cyclooctylpropylamino)-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-(3-cyclooctylpropylamino)-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-(3-cyclooctylpropylamino)-1H-1,3,5-triazine-2,4-dithione is S=c1nc(NCCCC2CCCCCCC2)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(3-cyclooctylpropylamino)-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is QYXGSTSDTJMRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S2/c19-13-16-12(17-14(20)18-13)15-10-6-9-11-7-4-2-1-3-5-8-11/h11H,1-10H2,(H3,15,16,17,18,19,20).
What are the key properties of 6-(3-cyclooctylpropylamino)-1H-1,3,5-triazine-2,4-dithione?
6-(3-cyclooctylpropylamino)-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 312.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclooctylpropylamino)-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 123650591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).