2-[4-(octylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]benzene-1,4-diol

C23H28N4O2S — CID 136759395

IUPAC2-[4-(octylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]benzene-1,4-diol
SMILESCCCCCCCCNc1nc(Sc2ccccc2)nc(-c2cc(O)ccc2O)n1
InChIInChI=1S/C23H28N4O2S/c1-2-3-4-5-6-10-15-24-22-25-21(19-16-17(28)13-14-20(19)29)26-23(27-22)30-18-11-8-7-9-12-18/h7-9,11-14,16,28-29H,2-6,10,15H2,1H3,(H,24,25,26,27)
InChIKeyGFSBBWCPUDKBPL-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.87
Rot. Bonds11

About 2-[4-(octylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]benzene-1,4-diol

2-[4-(octylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]benzene-1,4-diol (PubChem CID 136759395) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[4-(octylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[4-(octylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]benzene-1,4-diol
PubChem CID136759395
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name2-[4-(octylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]benzene-1,4-diol
SMILESCCCCCCCCNc1nc(Sc2ccccc2)nc(-c2cc(O)ccc2O)n1
InChIInChI=1S/C23H28N4O2S/c1-2-3-4-5-6-10-15-24-22-25-21(19-16-17(28)13-14-20(19)29)26-23(27-22)30-18-11-8-7-9-12-18/h7-9,11-14,16,28-29H,2-6,10,15H2,1H3,(H,24,25,26,27)
InChIKeyGFSBBWCPUDKBPL-UHFFFAOYSA-N
XLogP5.87
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-benzyl-2-N-[[3-[[[4-(benzylamino)-6-(pentylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]methyl]-6-N-pentyl-1,3,5-triazine-2,4,6-triamine
CID 11093629
N,N-dihexyl-4,6-bis(phenylsulfanyl)-1,3,5-triazin-2-amine
CID 635465
N-nonadecylaniline
CID 54509054
2-(hexadecylamino)phenol
CID 154256819
2-[[4-[2-[[4-(2-aminoethylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]amino]ethylamino]-6-methyl-1,3,5-triazin-2-yl]amino]ethanethiol
CID 126546702
4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine
CID 19142416
2-N-benzyl-6-methyl-4-N-pentylpyrimidine-2,4-diamine
CID 112915678
6-methyl-2-N-pentyl-4-N-phenylpyrimidine-2,4-diamine
CID 112925484
4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine
CID 19935568
2-N-hexyl-6-morpholin-4-yl-4-N,4-N-diphenyl-1,3,5-triazine-2,4-diamine
CID 2172668
N-heptylaniline;hydrate
CID 174886464
2-N,4-N-dibenzyl-6-dodecylsulfanyl-1,3,5-triazine-2,4-diamine
CID 159127421

Frequently Asked Questions

What is the IUPAC name of 2-[4-(octylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]benzene-1,4-diol?
The IUPAC name of 2-[4-(octylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]benzene-1,4-diol (CID 136759395) is 2-[4-(octylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]benzene-1,4-diol.
What is the SMILES notation for 2-[4-(octylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]benzene-1,4-diol?
The canonical SMILES for 2-[4-(octylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]benzene-1,4-diol is CCCCCCCCNc1nc(Sc2ccccc2)nc(-c2cc(O)ccc2O)n1.
What is the InChIKey of 2-[4-(octylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]benzene-1,4-diol?
The InChIKey is GFSBBWCPUDKBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-2-3-4-5-6-10-15-24-22-25-21(19-16-17(28)13-14-20(19)29)26-23(27-22)30-18-11-8-7-9-12-18/h7-9,11-14,16,28-29H,2-6,10,15H2,1H3,(H,24,25,26,27).
What are the key properties of 2-[4-(octylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]benzene-1,4-diol?
2-[4-(octylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]benzene-1,4-diol has a molecular weight of 424.57 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(octylamino)-6-phenylsulfanyl-1,3,5-triazin-2-yl]benzene-1,4-diol is sourced from PubChem (CID 136759395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).