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

C11H19LiN4S2 — CID 175298844

IUPAClithium 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione
SMILESCC[CH-]CCCCCNc1nc(=S)[nH]c(=S)[nH]1.[Li+]
InChIInChI=1S/C11H19N4S2.Li/c1-2-3-4-5-6-7-8-12-9-13-10(16)15-11(17)14-9;/h3H,2,4-8H2,1H3,(H3,12,13,14,15,16,17);/q-1;+1
InChIKeyUGGNZQILSOSVJR-UHFFFAOYSA-N
MW278.38 g/mol
LogP0.79
Rot. Bonds8

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

lithium 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione (PubChem CID 175298844) has the molecular formula C11H19LiN4S2 and a molecular weight of 278.38 g/mol. Its IUPAC name is lithium 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Namelithium 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione
PubChem CID175298844
Molecular FormulaC11H19LiN4S2
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Namelithium 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione
SMILESCC[CH-]CCCCCNc1nc(=S)[nH]c(=S)[nH]1.[Li+]
InChIInChI=1S/C11H19N4S2.Li/c1-2-3-4-5-6-7-8-12-9-13-10(16)15-11(17)14-9;/h3H,2,4-8H2,1H3,(H3,12,13,14,15,16,17);/q-1;+1
InChIKeyUGGNZQILSOSVJR-UHFFFAOYSA-N
XLogP0.79
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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
CID 66923174
CID 66923174
CID 161241564
CID 161241564
6-(3-cyclooctylpropylamino)-1H-1,3,5-triazine-2,4-dithione
CID 123650591
2,6-bis(butylamino)-1H-1,3,5-triazine-4-thione
CID 139896455
6-(cyclopentylamino)-1H-1,3,5-triazine-2,4-dithione
CID 54184838
6-decoxy-1H-1,3,5-triazine-2,4-dithione
CID 147145649
6-ethoxy-1H-1,3,5-triazine-2,4-dithione
CID 15681572
6-butyl-1H-1,3,5-triazine-2,4-dithione
CID 15644801
N-pentyl-1H-benzimidazol-2-amine;hydrochloride
CID 174826614
methyl 2-(butylamino)-6-oxo-1H-pyrimidine-4-carboxylate
CID 165494612
4,6-bis(octadecylamino)-1,7-dihydropyrimido[5,4-d]pyrimidine-2,8-dione
CID 139822898

Frequently Asked Questions

What is the IUPAC name of lithium 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of lithium 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione (CID 175298844) is lithium 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for lithium 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for lithium 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione is CC[CH-]CCCCCNc1nc(=S)[nH]c(=S)[nH]1.[Li+].
What is the InChIKey of lithium 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is UGGNZQILSOSVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N4S2.Li/c1-2-3-4-5-6-7-8-12-9-13-10(16)15-11(17)14-9;/h3H,2,4-8H2,1H3,(H3,12,13,14,15,16,17);/q-1;+1.
What are the key properties of lithium 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione?
lithium 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 278.38 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 6-(octylamino)-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 175298844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).