(4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate

C20H22N6S2 — CID 1371224

IUPAC(4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H22N6S2/c1-3-26(4-2)20(27)28-19-24-17(21-15-11-7-5-8-12-15)23-18(25-19)22-16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyWOOHJKMIMPKYPF-UHFFFAOYSA-N
MW410.57 g/mol
LogP5.08
Rot. Bonds7

About (4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate

(4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate (PubChem CID 1371224) has the molecular formula C20H22N6S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is (4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate
PubChem CID1371224
Molecular FormulaC20H22N6S2
Molecular Weight410.57 g/mol
Exact Mass410.13
IUPAC Name(4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)Sc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C20H22N6S2/c1-3-26(4-2)20(27)28-19-24-17(21-15-11-7-5-8-12-15)23-18(25-19)22-16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyWOOHJKMIMPKYPF-UHFFFAOYSA-N
XLogP5.08
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate with MolForge

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Related Compounds

[1,3,5]Triazine-2,4-diamine, N,N-diphenyl-6-(piperidin-1-yl)-
CID 712288
(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl piperidine-1-carbodithioate
CID 1318896
(4-Chloro-6-piperidyl(1,3,5-triazin-2-yl))phenylamine
CID 836972
N,N,N',N'-Tetramethyl-N''-phenyl-[1,3,5]triazine-2,4,6-triamine
CID 1090715
6-(4,5-dihydrothiazol-2-ylthio)-N2,N4-bis(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 1114757
N,N'-bis(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
CID 1417488
Triphenylmelamine
CID 16084
1,3,5-Triazine, 2-isopropylamino-4,6-di(phenylamino)-
CID 629324
6-(4,5-Dihydro-thiazol-2-ylsulfanyl)-N,N'-di-p-tolyl-[1,3,5]triazine-2,4-diamine
CID 1114756
(4-Amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-phenylpiperazine-1-carbodithioate
CID 1286500
N2,N2-diethyl-N4,N4-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 712290
N~2~,N~2~-dimethyl-N~4~,N~4~-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 712291

Frequently Asked Questions

What is the IUPAC name of (4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate?
The IUPAC name of (4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate (CID 1371224) is (4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate?
The canonical SMILES for (4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)Sc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1.
What is the InChIKey of (4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate?
The InChIKey is WOOHJKMIMPKYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6S2/c1-3-26(4-2)20(27)28-19-24-17(21-15-11-7-5-8-12-15)23-18(25-19)22-16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of (4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate?
(4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate has a molecular weight of 410.57 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 1371224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).