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

C16H20FN7S2 — CID 1319814

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCc2nc(N)nc(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C16H20FN7S2/c1-23-6-8-24(9-7-23)16(25)26-10-13-20-14(18)22-15(21-13)19-12-4-2-11(17)3-5-12/h2-5H,6-10H2,1H3,(H3,18,19,20,21,22)
InChIKeyYBPFGQOUIFXUKD-UHFFFAOYSA-N
MW393.52 g/mol
LogP2.10
Rot. Bonds4

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-methylpiperazine-1-carbodithioate (PubChem CID 1319814) has the molecular formula C16H20FN7S2 and a molecular weight of 393.52 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-methylpiperazine-1-carbodithioate
PubChem CID1319814
Molecular FormulaC16H20FN7S2
Molecular Weight393.52 g/mol
Exact Mass393.12
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCc2nc(N)nc(Nc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C16H20FN7S2/c1-23-6-8-24(9-7-23)16(25)26-10-13-20-14(18)22-15(21-13)19-12-4-2-11(17)3-5-12/h2-5H,6-10H2,1H3,(H3,18,19,20,21,22)
InChIKeyYBPFGQOUIFXUKD-UHFFFAOYSA-N
XLogP2.10
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-methylpiperazine-1-carbodithioate (CID 1319814) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCc2nc(N)nc(Nc3ccc(F)cc3)n2)CC1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-methylpiperazine-1-carbodithioate?
The InChIKey is YBPFGQOUIFXUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN7S2/c1-23-6-8-24(9-7-23)16(25)26-10-13-20-14(18)22-15(21-13)19-12-4-2-11(17)3-5-12/h2-5H,6-10H2,1H3,(H3,18,19,20,21,22).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-methylpiperazine-1-carbodithioate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-methylpiperazine-1-carbodithioate has a molecular weight of 393.52 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 1319814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).