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

C21H22FN7S2 — CID 1383270

IUPAC[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-phenylpiperazine-1-carbodithioate
SMILESNc1nc(CSC(=S)N2CCN(c3ccccc3)CC2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H22FN7S2/c22-15-6-8-16(9-7-15)24-20-26-18(25-19(23)27-20)14-31-21(30)29-12-10-28(11-13-29)17-4-2-1-3-5-17/h1-9H,10-14H2,(H3,23,24,25,26,27)
InChIKeyBDIWRLFHQNJQPS-UHFFFAOYSA-N
MW455.59 g/mol
LogP3.68
Rot. Bonds5

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

[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-phenylpiperazine-1-carbodithioate (PubChem CID 1383270) has the molecular formula C21H22FN7S2 and a molecular weight of 455.59 g/mol. Its IUPAC name is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-phenylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-phenylpiperazine-1-carbodithioate
PubChem CID1383270
Molecular FormulaC21H22FN7S2
Molecular Weight455.59 g/mol
Exact Mass455.14
IUPAC Name[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-phenylpiperazine-1-carbodithioate
SMILESNc1nc(CSC(=S)N2CCN(c3ccccc3)CC2)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C21H22FN7S2/c22-15-6-8-16(9-7-15)24-20-26-18(25-19(23)27-20)14-31-21(30)29-12-10-28(11-13-29)17-4-2-1-3-5-17/h1-9H,10-14H2,(H3,23,24,25,26,27)
InChIKeyBDIWRLFHQNJQPS-UHFFFAOYSA-N
XLogP3.68
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 53.68
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

CID 1318896
CID 1318896
CID 1319484
CID 1319484
CID 1385849
CID 1385849
CID 1417488
CID 1417488
CID 666042
CID 666042
CID 666635
CID 666635
CID 667006
CID 667006
CID 753517
CID 753517
CID 1286500
CID 1286500
CID 1833874
CID 1833874
CID 1319814
CID 1319814
CID 666494
CID 666494

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-phenylpiperazine-1-carbodithioate?
The IUPAC name of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-phenylpiperazine-1-carbodithioate (CID 1383270) is [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-phenylpiperazine-1-carbodithioate.
What is the SMILES notation for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-phenylpiperazine-1-carbodithioate?
The canonical SMILES for [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-phenylpiperazine-1-carbodithioate is Nc1nc(CSC(=S)N2CCN(c3ccccc3)CC2)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-phenylpiperazine-1-carbodithioate?
The InChIKey is BDIWRLFHQNJQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7S2/c22-15-6-8-16(9-7-15)24-20-26-18(25-19(23)27-20)14-31-21(30)29-12-10-28(11-13-29)17-4-2-1-3-5-17/h1-9H,10-14H2,(H3,23,24,25,26,27).
What are the key properties of [4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-phenylpiperazine-1-carbodithioate?
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-phenylpiperazine-1-carbodithioate has a molecular weight of 455.59 g/mol, XLogP of 3.68, 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-fluoroanilino)-1,3,5-triazin-2-yl]methyl 4-phenylpiperazine-1-carbodithioate is sourced from PubChem (CID 1383270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).