N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide

C14H17BrN6OS — CID 86910231

IUPACN-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
SMILESCc1ccc(NC(=O)C(C)SCc2nc(N)nc(N)n2)c(Br)c1
InChIInChI=1S/C14H17BrN6OS/c1-7-3-4-10(9(15)5-7)18-12(22)8(2)23-6-11-19-13(16)21-14(17)20-11/h3-5,8H,6H2,1-2H3,(H,18,22)(H4,16,17,19,20,21)
InChIKeyPIDFLZXSHIHUBW-UHFFFAOYSA-N
MW397.30 g/mol
LogP2.37
Rot. Bonds5

About N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide

N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide (PubChem CID 86910231) has the molecular formula C14H17BrN6OS and a molecular weight of 397.30 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
PubChem CID86910231
Molecular FormulaC14H17BrN6OS
Molecular Weight397.30 g/mol
Exact Mass396.04
IUPAC NameN-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
SMILESCc1ccc(NC(=O)C(C)SCc2nc(N)nc(N)n2)c(Br)c1
InChIInChI=1S/C14H17BrN6OS/c1-7-3-4-10(9(15)5-7)18-12(22)8(2)23-6-11-19-13(16)21-14(17)20-11/h3-5,8H,6H2,1-2H3,(H,18,22)(H4,16,17,19,20,21)
InChIKeyPIDFLZXSHIHUBW-UHFFFAOYSA-N
XLogP2.37
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide with MolForge

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Related Compounds

2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 17412417
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
CID 40789333
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide
CID 41022283
[(2R)-1-(2-bromo-4-methylanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 9461170
N-(2-bromo-4-methylphenyl)-2-chloropropanamide
CID 18877665
(2S)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(3-bromophenyl)propanamide
CID 26634453
2-amino-N-(2-bromo-4-methylphenyl)-2-(4-methylphenyl)acetamide
CID 106312006
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(2-chlorophenyl)propanamide
CID 55436713
(2R)-2-amino-N-(2-bromo-4-methylphenyl)-3,3-dimethylbutanamide
CID 113353272
(2S)-N-(4-bromo-2-fluorophenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 40953714
N-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-2-methylpropanamide
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N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide (CID 86910231) is N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide is Cc1ccc(NC(=O)C(C)SCc2nc(N)nc(N)n2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide?
The InChIKey is PIDFLZXSHIHUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN6OS/c1-7-3-4-10(9(15)5-7)18-12(22)8(2)23-6-11-19-13(16)21-14(17)20-11/h3-5,8H,6H2,1-2H3,(H,18,22)(H4,16,17,19,20,21).
What are the key properties of N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide?
N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide has a molecular weight of 397.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 86910231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).