2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide

C18H17BrN6OS — CID 51586421

IUPAC2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide
SMILESNc1nc(CSCC(=O)Nc2ccc(Br)cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H17BrN6OS/c19-12-6-8-14(9-7-12)21-16(26)11-27-10-15-23-17(20)25-18(24-15)22-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,21,26)(H3,20,22,23,24,25)
InChIKeyIOCWCTRRLZRSHB-UHFFFAOYSA-N
MW445.35 g/mol
LogP3.83
Rot. Bonds7

About 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide

2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide (PubChem CID 51586421) has the molecular formula C18H17BrN6OS and a molecular weight of 445.35 g/mol. Its IUPAC name is 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide
PubChem CID51586421
Molecular FormulaC18H17BrN6OS
Molecular Weight445.35 g/mol
Exact Mass444.04
IUPAC Name2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide
SMILESNc1nc(CSCC(=O)Nc2ccc(Br)cc2)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H17BrN6OS/c19-12-6-8-14(9-7-12)21-16(26)11-27-10-15-23-17(20)25-18(24-15)22-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,21,26)(H3,20,22,23,24,25)
InChIKeyIOCWCTRRLZRSHB-UHFFFAOYSA-N
XLogP3.83
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide (CID 51586421) is 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide is Nc1nc(CSCC(=O)Nc2ccc(Br)cc2)nc(Nc2ccccc2)n1.
What is the InChIKey of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide?
The InChIKey is IOCWCTRRLZRSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6OS/c19-12-6-8-14(9-7-12)21-16(26)11-27-10-15-23-17(20)25-18(24-15)22-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,21,26)(H3,20,22,23,24,25).
What are the key properties of 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide?
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide has a molecular weight of 445.35 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 51586421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).