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

C25H23BrN6OS — CID 21371575

IUPACN-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C25H23BrN6OS/c1-2-21(22(33)27-20-15-13-17(26)14-16-20)34-25-31-23(28-18-9-5-3-6-10-18)30-24(32-25)29-19-11-7-4-8-12-19/h3-16,21H,2H2,1H3,(H,27,33)(H2,28,29,30,31,32)
InChIKeyQCQNXZWVSRWYDQ-UHFFFAOYSA-N
MW535.47 g/mol
LogP6.63
Rot. Bonds9

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

N-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide (PubChem CID 21371575) has the molecular formula C25H23BrN6OS and a molecular weight of 535.47 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide
PubChem CID21371575
Molecular FormulaC25H23BrN6OS
Molecular Weight535.47 g/mol
Exact Mass534.08
IUPAC NameN-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide
SMILESCCC(Sc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C25H23BrN6OS/c1-2-21(22(33)27-20-15-13-17(26)14-16-20)34-25-31-23(28-18-9-5-3-6-10-18)30-24(32-25)29-19-11-7-4-8-12-19/h3-16,21H,2H2,1H3,(H,27,33)(H2,28,29,30,31,32)
InChIKeyQCQNXZWVSRWYDQ-UHFFFAOYSA-N
XLogP6.63
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide with MolForge

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Related Compounds

2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide
CID 21371577
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide
CID 41176312
2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
CID 4767521
N-phenyl-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 18134460
(2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 7345794
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 18158323
8-[[3-[1-(4-bromoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18897418
4-N-(4-bromophenyl)-6-N-phenyl-2-N-propan-2-yl-1,3,5-triazine-2,4,6-triamine
CID 134138490
ethyl 4-amino-2-[(2R)-1-anilino-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 7346109
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-ethoxyphenyl)butanamide
CID 23858541
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 17017883
2-bromo-N-(4-bromophenyl)butanamide
CID 25219718

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide?
The IUPAC name of N-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide (CID 21371575) is N-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide is CCC(Sc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide?
The InChIKey is QCQNXZWVSRWYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN6OS/c1-2-21(22(33)27-20-15-13-17(26)14-16-20)34-25-31-23(28-18-9-5-3-6-10-18)30-24(32-25)29-19-11-7-4-8-12-19/h3-16,21H,2H2,1H3,(H,27,33)(H2,28,29,30,31,32).
What are the key properties of N-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide?
N-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide has a molecular weight of 535.47 g/mol, XLogP of 6.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide is sourced from PubChem (CID 21371575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).