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

C24H22N6OS — CID 21371554

IUPAC2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1
InChIInChI=1S/C24H22N6OS/c1-17-9-8-14-20(15-17)25-21(31)16-32-24-29-22(26-18-10-4-2-5-11-18)28-23(30-24)27-19-12-6-3-7-13-19/h2-15H,16H2,1H3,(H,25,31)(H2,26,27,28,29,30)
InChIKeyYUUJXZACLANZLU-UHFFFAOYSA-N
MW442.55 g/mol
LogP5.40
Rot. Bonds8

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

2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 21371554) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID21371554
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Name2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1
InChIInChI=1S/C24H22N6OS/c1-17-9-8-14-20(15-17)25-21(31)16-32-24-29-22(26-18-10-4-2-5-11-18)28-23(30-24)27-19-12-6-3-7-13-19/h2-15H,16H2,1H3,(H,25,31)(H2,26,27,28,29,30)
InChIKeyYUUJXZACLANZLU-UHFFFAOYSA-N
XLogP5.40
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 701583
2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 21371621
N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042
N-(5-chloro-2-methylphenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 21371571
N-(3-methylphenyl)-2-[(5-methyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 123185747
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992
N-(3-methylphenyl)-2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 699030
N-(3-methylphenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712480
2-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 126397519
4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 28513538
N-[3-(benzenesulfonyl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 134433594
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide (CID 21371554) is 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1.
What is the InChIKey of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is YUUJXZACLANZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-17-9-8-14-20(15-17)25-21(31)16-32-24-29-22(26-18-10-4-2-5-11-18)28-23(30-24)27-19-12-6-3-7-13-19/h2-15H,16H2,1H3,(H,25,31)(H2,26,27,28,29,30).
What are the key properties of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide?
2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 442.55 g/mol, XLogP of 5.40, 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-(3-methylphenyl)acetamide is sourced from PubChem (CID 21371554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).