6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine

C20H20N6S2 — CID 1114756

IUPAC6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SC3=NCCS3)n2)cc1
InChIInChI=1S/C20H20N6S2/c1-13-3-7-15(8-4-13)22-17-24-18(23-16-9-5-14(2)6-10-16)26-19(25-17)28-20-21-11-12-27-20/h3-10H,11-12H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyZJWBZFOKZAAIAQ-UHFFFAOYSA-N
MW408.56 g/mol
LogP5.17
Rot. Bonds5

About 6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine

6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 1114756) has the molecular formula C20H20N6S2 and a molecular weight of 408.56 g/mol. Its IUPAC name is 6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID1114756
Molecular FormulaC20H20N6S2
Molecular Weight408.56 g/mol
Exact Mass408.12
IUPAC Name6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SC3=NCCS3)n2)cc1
InChIInChI=1S/C20H20N6S2/c1-13-3-7-15(8-4-13)22-17-24-18(23-16-9-5-14(2)6-10-16)26-19(25-17)28-20-21-11-12-27-20/h3-10H,11-12H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyZJWBZFOKZAAIAQ-UHFFFAOYSA-N
XLogP5.17
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 1114756) is 6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SC3=NCCS3)n2)cc1.
What is the InChIKey of 6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is ZJWBZFOKZAAIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6S2/c1-13-3-7-15(8-4-13)22-17-24-18(23-16-9-5-14(2)6-10-16)26-19(25-17)28-20-21-11-12-27-20/h3-10H,11-12H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 408.56 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1114756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).