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

C18H23ClN6OS2 — CID 3408055

IUPAC[4-amino-6-(5-chloro-2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate
SMILESCOc1ccc(Cl)cc1Nc1nc(N)nc(CSC(=S)N2CCCCC2C)n1
InChIInChI=1S/C18H23ClN6OS2/c1-11-5-3-4-8-25(11)18(27)28-10-15-22-16(20)24-17(23-15)21-13-9-12(19)6-7-14(13)26-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H3,20,21,22,23,24)
InChIKeyPXHJYSYQTXSUKJ-UHFFFAOYSA-N
MW439.01 g/mol
LogP4.25
Rot. Bonds5

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

[4-amino-6-(5-chloro-2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate (PubChem CID 3408055) has the molecular formula C18H23ClN6OS2 and a molecular weight of 439.01 g/mol. Its IUPAC name is [4-amino-6-(5-chloro-2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[4-amino-6-(5-chloro-2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate
PubChem CID3408055
Molecular FormulaC18H23ClN6OS2
Molecular Weight439.01 g/mol
Exact Mass438.11
IUPAC Name[4-amino-6-(5-chloro-2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate
SMILESCOc1ccc(Cl)cc1Nc1nc(N)nc(CSC(=S)N2CCCCC2C)n1
InChIInChI=1S/C18H23ClN6OS2/c1-11-5-3-4-8-25(11)18(27)28-10-15-22-16(20)24-17(23-15)21-13-9-12(19)6-7-14(13)26-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H3,20,21,22,23,24)
InChIKeyPXHJYSYQTXSUKJ-UHFFFAOYSA-N
XLogP4.25
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.01
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-amino-6-(5-chloro-2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate with MolForge

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Related Compounds

[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethylpiperidine-1-carbodithioate
CID 4014018
2-N-(5-chloro-2-methoxyphenyl)-6-[(4-methoxyphenoxy)methyl]-1,3,5-triazine-2,4-diamine
CID 17336894
2-N-(5-chloro-2-methoxyphenyl)-6-methoxy-1,3,5-triazine-2,4-diamine
CID 80763444
2-N-(5-chloro-2-methoxyphenyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 1494734
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 972974
[2-(5-chloro-2-methoxyanilino)pyrimidin-5-yl]-(2-ethylpiperidin-1-yl)methanone
CID 109264167
N-(5-chloro-2-methoxyphenyl)-4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112910788
[4-amino-6-(3-chloro-2-methylanilino)-1,3,5-triazin-2-yl]methyl N-cyclohexyl-N-methylcarbamodithioate
CID 1402701
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2084912
N-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-methylpiperidine-1-carbonyl]benzenesulfonamide
CID 26011766
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-methylpiperazin-4-ium-1-carbodithioate
CID 7312989
2-N-(5-chloro-2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine;hydrochloride
CID 71786100

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(5-chloro-2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate?
The IUPAC name of [4-amino-6-(5-chloro-2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate (CID 3408055) is [4-amino-6-(5-chloro-2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate.
What is the SMILES notation for [4-amino-6-(5-chloro-2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate?
The canonical SMILES for [4-amino-6-(5-chloro-2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate is COc1ccc(Cl)cc1Nc1nc(N)nc(CSC(=S)N2CCCCC2C)n1.
What is the InChIKey of [4-amino-6-(5-chloro-2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate?
The InChIKey is PXHJYSYQTXSUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6OS2/c1-11-5-3-4-8-25(11)18(27)28-10-15-22-16(20)24-17(23-15)21-13-9-12(19)6-7-14(13)26-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H3,20,21,22,23,24).
What are the key properties of [4-amino-6-(5-chloro-2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate?
[4-amino-6-(5-chloro-2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate has a molecular weight of 439.01 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(5-chloro-2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-methylpiperidine-1-carbodithioate is sourced from PubChem (CID 3408055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).