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

C21H23N7S2 — CID 1286500

IUPAC(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-phenylpiperazine-1-carbodithioate
SMILESNc1nc(CSC(=S)N2CCN(c3ccccc3)CC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C21H23N7S2/c22-19-24-18(25-20(26-19)23-16-7-3-1-4-8-16)15-30-21(29)28-13-11-27(12-14-28)17-9-5-2-6-10-17/h1-10H,11-15H2,(H3,22,23,24,25,26)
InChIKeyMJUBMNNENZFDBB-UHFFFAOYSA-N
MW437.60 g/mol
LogP3.54
Rot. Bonds5

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

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-phenylpiperazine-1-carbodithioate (PubChem CID 1286500) has the molecular formula C21H23N7S2 and a molecular weight of 437.60 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-phenylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-phenylpiperazine-1-carbodithioate
PubChem CID1286500
Molecular FormulaC21H23N7S2
Molecular Weight437.60 g/mol
Exact Mass437.15
IUPAC Name(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-phenylpiperazine-1-carbodithioate
SMILESNc1nc(CSC(=S)N2CCN(c3ccccc3)CC2)nc(Nc2ccccc2)n1
InChIInChI=1S/C21H23N7S2/c22-19-24-18(25-20(26-19)23-16-7-3-1-4-8-16)15-30-21(29)28-13-11-27(12-14-28)17-9-5-2-6-10-17/h1-10H,11-15H2,(H3,22,23,24,25,26)
InChIKeyMJUBMNNENZFDBB-UHFFFAOYSA-N
XLogP3.54
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.60
LogP ≤ 53.54
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-anilino-1,3,5-triazin-2-yl)methyl 4-phenylpiperazine-1-carbodithioate?
The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-phenylpiperazine-1-carbodithioate (CID 1286500) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-phenylpiperazine-1-carbodithioate.
What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-phenylpiperazine-1-carbodithioate?
The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-phenylpiperazine-1-carbodithioate is Nc1nc(CSC(=S)N2CCN(c3ccccc3)CC2)nc(Nc2ccccc2)n1.
What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-phenylpiperazine-1-carbodithioate?
The InChIKey is MJUBMNNENZFDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7S2/c22-19-24-18(25-20(26-19)23-16-7-3-1-4-8-16)15-30-21(29)28-13-11-27(12-14-28)17-9-5-2-6-10-17/h1-10H,11-15H2,(H3,22,23,24,25,26).
What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-phenylpiperazine-1-carbodithioate?
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-phenylpiperazine-1-carbodithioate has a molecular weight of 437.60 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-phenylpiperazine-1-carbodithioate is sourced from PubChem (CID 1286500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).