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

C16H20N6S2 — CID 1318896

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl piperidine-1-carbodithioate
SMILESNc1nc(CSC(=S)N2CCCCC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C16H20N6S2/c17-14-19-13(11-24-16(23)22-9-5-2-6-10-22)20-15(21-14)18-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H3,17,18,19,20,21)
InChIKeyRNOFGJQAYGXWSW-UHFFFAOYSA-N
MW360.51 g/mol
LogP3.20
Rot. Bonds4

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

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl piperidine-1-carbodithioate (PubChem CID 1318896) has the molecular formula C16H20N6S2 and a molecular weight of 360.51 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl piperidine-1-carbodithioate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl piperidine-1-carbodithioate
PubChem CID1318896
Molecular FormulaC16H20N6S2
Molecular Weight360.51 g/mol
Exact Mass360.12
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl piperidine-1-carbodithioate
SMILESNc1nc(CSC(=S)N2CCCCC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C16H20N6S2/c17-14-19-13(11-24-16(23)22-9-5-2-6-10-22)20-15(21-14)18-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H3,17,18,19,20,21)
InChIKeyRNOFGJQAYGXWSW-UHFFFAOYSA-N
XLogP3.20
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl piperidine-1-carbodithioate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl piperidine-1-carbodithioate (CID 1318896) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl piperidine-1-carbodithioate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl piperidine-1-carbodithioate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl piperidine-1-carbodithioate is Nc1nc(CSC(=S)N2CCCCC2)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl piperidine-1-carbodithioate?
The InChIKey is RNOFGJQAYGXWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S2/c17-14-19-13(11-24-16(23)22-9-5-2-6-10-22)20-15(21-14)18-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H3,17,18,19,20,21).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl piperidine-1-carbodithioate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl piperidine-1-carbodithioate has a molecular weight of 360.51 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl piperidine-1-carbodithioate is sourced from PubChem (CID 1318896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).