[4,6-bis(2-ethylanilino)-1,3,5-triazin-2-yl] 4-methylpiperidine-1-carbodithioate

C26H32N6S2 — CID 4904825

IUPAC[4,6-bis(2-ethylanilino)-1,3,5-triazin-2-yl] 4-methylpiperidine-1-carbodithioate
SMILESCCc1ccccc1Nc1nc(Nc2ccccc2CC)nc(SC(=S)N2CCC(C)CC2)n1
InChIInChI=1S/C26H32N6S2/c1-4-19-10-6-8-12-21(19)27-23-29-24(28-22-13-9-7-11-20(22)5-2)31-25(30-23)34-26(33)32-16-14-18(3)15-17-32/h6-13,18H,4-5,14-17H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyRGQFBYSJKXIEMZ-UHFFFAOYSA-N
MW492.72 g/mol
LogP6.59
Rot. Bonds7

About [4,6-bis(2-ethylanilino)-1,3,5-triazin-2-yl] 4-methylpiperidine-1-carbodithioate

[4,6-bis(2-ethylanilino)-1,3,5-triazin-2-yl] 4-methylpiperidine-1-carbodithioate (PubChem CID 4904825) has the molecular formula C26H32N6S2 and a molecular weight of 492.72 g/mol. Its IUPAC name is [4,6-bis(2-ethylanilino)-1,3,5-triazin-2-yl] 4-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[4,6-bis(2-ethylanilino)-1,3,5-triazin-2-yl] 4-methylpiperidine-1-carbodithioate
PubChem CID4904825
Molecular FormulaC26H32N6S2
Molecular Weight492.72 g/mol
Exact Mass492.21
IUPAC Name[4,6-bis(2-ethylanilino)-1,3,5-triazin-2-yl] 4-methylpiperidine-1-carbodithioate
SMILESCCc1ccccc1Nc1nc(Nc2ccccc2CC)nc(SC(=S)N2CCC(C)CC2)n1
InChIInChI=1S/C26H32N6S2/c1-4-19-10-6-8-12-21(19)27-23-29-24(28-22-13-9-7-11-20(22)5-2)31-25(30-23)34-26(33)32-16-14-18(3)15-17-32/h6-13,18H,4-5,14-17H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyRGQFBYSJKXIEMZ-UHFFFAOYSA-N
XLogP6.59
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.72
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-ethylanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299223
[5-(2-ethylanilino)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 109183327
N-(2-ethylphenyl)-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112901009
1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193987
2-N,4-N-bis(2-ethylphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 16955718
[2-(2-ethylanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302276
[2-(2-chloroanilino)pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299236
[3-[(2-ethylanilino)methyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 84557978
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 4687120
[3-(2-methylanilino)-3-oxopropyl] 4-methylpiperidine-1-carbodithioate
CID 5114026
N-(2-ethylphenyl)-3-(4-methylpiperidine-1-carbonyl)benzamide
CID 109052339
2-N-(2-ethylphenyl)-6-[(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 42885236

Frequently Asked Questions

What is the IUPAC name of [4,6-bis(2-ethylanilino)-1,3,5-triazin-2-yl] 4-methylpiperidine-1-carbodithioate?
The IUPAC name of [4,6-bis(2-ethylanilino)-1,3,5-triazin-2-yl] 4-methylpiperidine-1-carbodithioate (CID 4904825) is [4,6-bis(2-ethylanilino)-1,3,5-triazin-2-yl] 4-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [4,6-bis(2-ethylanilino)-1,3,5-triazin-2-yl] 4-methylpiperidine-1-carbodithioate?
The canonical SMILES for [4,6-bis(2-ethylanilino)-1,3,5-triazin-2-yl] 4-methylpiperidine-1-carbodithioate is CCc1ccccc1Nc1nc(Nc2ccccc2CC)nc(SC(=S)N2CCC(C)CC2)n1.
What is the InChIKey of [4,6-bis(2-ethylanilino)-1,3,5-triazin-2-yl] 4-methylpiperidine-1-carbodithioate?
The InChIKey is RGQFBYSJKXIEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6S2/c1-4-19-10-6-8-12-21(19)27-23-29-24(28-22-13-9-7-11-20(22)5-2)31-25(30-23)34-26(33)32-16-14-18(3)15-17-32/h6-13,18H,4-5,14-17H2,1-3H3,(H2,27,28,29,30,31).
What are the key properties of [4,6-bis(2-ethylanilino)-1,3,5-triazin-2-yl] 4-methylpiperidine-1-carbodithioate?
[4,6-bis(2-ethylanilino)-1,3,5-triazin-2-yl] 4-methylpiperidine-1-carbodithioate has a molecular weight of 492.72 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(2-ethylanilino)-1,3,5-triazin-2-yl] 4-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 4904825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).