6-decoxy-1H-1,3,5-triazine-2,4-dithione

C13H23N3OS2 — CID 147145649

IUPAC6-decoxy-1H-1,3,5-triazine-2,4-dithione
SMILESCCCCCCCCCCOc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C13H23N3OS2/c1-2-3-4-5-6-7-8-9-10-17-11-14-12(18)16-13(19)15-11/h2-10H2,1H3,(H2,14,15,16,18,19)
InChIKeyBSZNUIIRIMVTPB-UHFFFAOYSA-N
MW301.48 g/mol
LogP4.72
Rot. Bonds10

About 6-decoxy-1H-1,3,5-triazine-2,4-dithione

6-decoxy-1H-1,3,5-triazine-2,4-dithione (PubChem CID 147145649) has the molecular formula C13H23N3OS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is 6-decoxy-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-decoxy-1H-1,3,5-triazine-2,4-dithione
PubChem CID147145649
Molecular FormulaC13H23N3OS2
Molecular Weight301.48 g/mol
Exact Mass301.13
IUPAC Name6-decoxy-1H-1,3,5-triazine-2,4-dithione
SMILESCCCCCCCCCCOc1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C13H23N3OS2/c1-2-3-4-5-6-7-8-9-10-17-11-14-12(18)16-13(19)15-11/h2-10H2,1H3,(H2,14,15,16,18,19)
InChIKeyBSZNUIIRIMVTPB-UHFFFAOYSA-N
XLogP4.72
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 54.72
H-Bond Donors ≤ 52
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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Related Compounds

6-(heptylamino)-1H-1,3,5-triazine-2,4-dithione
CID 170716414
5-heptoxy-1H-1,2,4-triazole
CID 67915767
8-pentoxy-3,7-dihydropurine-2,6-dione
CID 175770858
5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one
CID 13061618
2-decoxy-5-fluoro-1H-pyrimidin-6-one
CID 12783680
4-tridecoxy-1H-pyrazole
CID 21398091
6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid
CID 19996658
4-dodecoxy-5-(4-dodecoxy-2-methyl-1,3-thiazol-5-yl)-2-methyl-1,3-thiazole
CID 59523074
1,4-di(tetradecoxy)benzene
CID 57023723
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
1,4-di(pentacontoxy)benzene
CID 88721659
6-heptyl-1,7-dihydropurine-2-thione
CID 19689093

Frequently Asked Questions

What is the IUPAC name of 6-decoxy-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-decoxy-1H-1,3,5-triazine-2,4-dithione (CID 147145649) is 6-decoxy-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-decoxy-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-decoxy-1H-1,3,5-triazine-2,4-dithione is CCCCCCCCCCOc1nc(=S)[nH]c(=S)[nH]1.
What is the InChIKey of 6-decoxy-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is BSZNUIIRIMVTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS2/c1-2-3-4-5-6-7-8-9-10-17-11-14-12(18)16-13(19)15-11/h2-10H2,1H3,(H2,14,15,16,18,19).
What are the key properties of 6-decoxy-1H-1,3,5-triazine-2,4-dithione?
6-decoxy-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 301.48 g/mol, XLogP of 4.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decoxy-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 147145649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).