[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl piperidine-1-carbodithioate

C17H22N6OS2 — CID 1332897

IUPAC[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl piperidine-1-carbodithioate
SMILESCOc1ccc(Nc2nc(N)nc(CSC(=S)N3CCCCC3)n2)cc1
InChIInChI=1S/C17H22N6OS2/c1-24-13-7-5-12(6-8-13)19-16-21-14(20-15(18)22-16)11-26-17(25)23-9-3-2-4-10-23/h5-8H,2-4,9-11H2,1H3,(H3,18,19,20,21,22)
InChIKeyDVTLQDKKTSMLFA-UHFFFAOYSA-N
MW390.54 g/mol
LogP3.21
Rot. Bonds5

About [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl piperidine-1-carbodithioate

[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl piperidine-1-carbodithioate (PubChem CID 1332897) has the molecular formula C17H22N6OS2 and a molecular weight of 390.54 g/mol. Its IUPAC name is [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl piperidine-1-carbodithioate
PubChem CID1332897
Molecular FormulaC17H22N6OS2
Molecular Weight390.54 g/mol
Exact Mass390.13
IUPAC Name[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl piperidine-1-carbodithioate
SMILESCOc1ccc(Nc2nc(N)nc(CSC(=S)N3CCCCC3)n2)cc1
InChIInChI=1S/C17H22N6OS2/c1-24-13-7-5-12(6-8-13)19-16-21-14(20-15(18)22-16)11-26-17(25)23-9-3-2-4-10-23/h5-8H,2-4,9-11H2,1H3,(H3,18,19,20,21,22)
InChIKeyDVTLQDKKTSMLFA-UHFFFAOYSA-N
XLogP3.21
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.54
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyphenyl)-6-(piperidin-1-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 942531
N-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 944935
N-(4-Methoxy-phenyl)-6-morpholin-4-ylmethyl-[1,3,5]triazine-2,4-diamine
CID 651619
6-{[cyclohexyl(methyl)amino]methyl}-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 1088062
[4-Amino-6-(4-ethoxyanilino)-1,3,5-triazin-2-yl]methyl morpholine-4-carbodithioate
CID 1620246
{4-Amino-6-[(4-ethoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl 4-phenylpiperazine-1-carbodithioate
CID 1621713
{4-Amino-6-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl 4-phenylpiperazine-1-carbodithioate
CID 1857242
4-ethoxy-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 1158975
N-(4-amino-6-{[4-(4-methoxyphenyl)piperazino]methyl}-1,3,5-triazin-2-yl)-N-(2-methoxyphenyl)amine
CID 665928
6-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}-N-phenyl-1,3,5-triazine-2,4-diamine
CID 666183
2-N-(4-methoxyphenyl)-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 666200
6-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]-N2-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 1090230

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl piperidine-1-carbodithioate?
The IUPAC name of [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl piperidine-1-carbodithioate (CID 1332897) is [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl piperidine-1-carbodithioate.
What is the SMILES notation for [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl piperidine-1-carbodithioate?
The canonical SMILES for [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl piperidine-1-carbodithioate is COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCCCC3)n2)cc1.
What is the InChIKey of [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl piperidine-1-carbodithioate?
The InChIKey is DVTLQDKKTSMLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS2/c1-24-13-7-5-12(6-8-13)19-16-21-14(20-15(18)22-16)11-26-17(25)23-9-3-2-4-10-23/h5-8H,2-4,9-11H2,1H3,(H3,18,19,20,21,22).
What are the key properties of [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl piperidine-1-carbodithioate?
[4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl piperidine-1-carbodithioate has a molecular weight of 390.54 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]methyl piperidine-1-carbodithioate is sourced from PubChem (CID 1332897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).