6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid

C32H62N4O2S2 — CID 19996658

IUPAC6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCCCN(CCCCCCCCCCCCC)c1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C29H56N4S2.C3H6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(27-30-28(34)32-29(35)31-27)26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3(4)5/h3-26H2,1-2H3,(H2,30,31,32,34,35);2H2,1H3,(H,4,5)
InChIKeySLWPKNASTJFQTB-UHFFFAOYSA-N
MW599.01 g/mol
LogP11.11
Rot. Bonds26

About 6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid

6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid (PubChem CID 19996658) has the molecular formula C32H62N4O2S2 and a molecular weight of 599.01 g/mol. Its IUPAC name is 6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid.

Molecular Properties

Compound Name6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid
PubChem CID19996658
Molecular FormulaC32H62N4O2S2
Molecular Weight599.01 g/mol
Exact Mass598.43
IUPAC Name6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCCCCN(CCCCCCCCCCCCC)c1nc(=S)[nH]c(=S)[nH]1
InChIInChI=1S/C29H56N4S2.C3H6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(27-30-28(34)32-29(35)31-27)26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3(4)5/h3-26H2,1-2H3,(H2,30,31,32,34,35);2H2,1H3,(H,4,5)
InChIKeySLWPKNASTJFQTB-UHFFFAOYSA-N
XLogP11.11
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.01
LogP ≤ 511.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione
CID 3035346
2-aminoethanol;6-(dibutylamino)-1H-1,3,5-triazine-2,4-dithione
CID 19805210
N,N-dimethyloctadecan-1-amine;propanoic acid
CID 173352619
N,N-dimethyldodecan-1-amine;propanoic acid
CID 21226472
6-(dioctylamino)-4-[[6-[[2-(dioctylamino)-6-sulfanylidene-1H-1,3,5-triazin-4-yl]sulfanylmethylamino]hexylamino]methylsulfanyl]-1H-1,3,5-triazine-2-thione
CID 139608353
6-[ethyl(3-methylbutyl)amino]-1H-1,3,5-triazine-2,4-dithione
CID 56991116
decane;propanoic acid
CID 158826686
azane;dodecane;propanoic acid
CID 173003652
6-decoxy-1H-1,3,5-triazine-2,4-dithione
CID 147145649
1,3-dihydrobenzimidazole-2-thione;propanoic acid
CID 69408724
6-butyl-1H-1,3,5-triazine-2,4-dithione
CID 15644801
sodium 6-[bis(prop-2-enyl)amino]-1H-1,3,5-triazine-2,4-dithione
CID 22987620

Frequently Asked Questions

What is the IUPAC name of 6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid?
The IUPAC name of 6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid (CID 19996658) is 6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid.
What is the SMILES notation for 6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid?
The canonical SMILES for 6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid is CCC(=O)O.CCCCCCCCCCCCCN(CCCCCCCCCCCCC)c1nc(=S)[nH]c(=S)[nH]1.
What is the InChIKey of 6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid?
The InChIKey is SLWPKNASTJFQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N4S2.C3H6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(27-30-28(34)32-29(35)31-27)26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3(4)5/h3-26H2,1-2H3,(H2,30,31,32,34,35);2H2,1H3,(H,4,5).
What are the key properties of 6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid?
6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid has a molecular weight of 599.01 g/mol, XLogP of 11.11, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[di(tridecyl)amino]-1H-1,3,5-triazine-2,4-dithione;propanoic acid is sourced from PubChem (CID 19996658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).