2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide

C25H24N6OS — CID 21371534

IUPAC2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1C
InChIInChI=1S/C25H24N6OS/c1-17-10-9-15-21(18(17)2)28-22(32)16-33-25-30-23(26-19-11-5-3-6-12-19)29-24(31-25)27-20-13-7-4-8-14-20/h3-15H,16H2,1-2H3,(H,28,32)(H2,26,27,29,30,31)
InChIKeyDOZGDZKHGGBJQC-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.71
Rot. Bonds8

About 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide

2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 21371534) has the molecular formula C25H24N6OS and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID21371534
Molecular FormulaC25H24N6OS
Molecular Weight456.58 g/mol
Exact Mass456.17
IUPAC Name2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1C
InChIInChI=1S/C25H24N6OS/c1-17-10-9-15-21(18(17)2)28-22(32)16-33-25-30-23(26-19-11-5-3-6-12-19)29-24(31-25)27-20-13-7-4-8-14-20/h3-15H,16H2,1-2H3,(H,28,32)(H2,26,27,29,30,31)
InChIKeyDOZGDZKHGGBJQC-UHFFFAOYSA-N
XLogP5.71
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 21371534) is 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1C.
What is the InChIKey of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is DOZGDZKHGGBJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS/c1-17-10-9-15-21(18(17)2)28-22(32)16-33-25-30-23(26-19-11-5-3-6-12-19)29-24(31-25)27-20-13-7-4-8-14-20/h3-15H,16H2,1-2H3,(H,28,32)(H2,26,27,29,30,31).
What are the key properties of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 456.58 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 21371534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).