N-(2,4-diamino-3,5-dicyano-6-methylsulfanylphenyl)acetamide

C11H11N5OS — CID 13442617

IUPACN-(2,4-diamino-3,5-dicyano-6-methylsulfanylphenyl)acetamide
SMILESCSc1c(C#N)c(N)c(C#N)c(N)c1NC(C)=O
InChIInChI=1S/C11H11N5OS/c1-5(17)16-10-9(15)6(3-12)8(14)7(4-13)11(10)18-2/h14-15H2,1-2H3,(H,16,17)
InChIKeyLSBIPZSQQKKKNX-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.27
Rot. Bonds2

About N-(2,4-diamino-3,5-dicyano-6-methylsulfanylphenyl)acetamide

N-(2,4-diamino-3,5-dicyano-6-methylsulfanylphenyl)acetamide (PubChem CID 13442617) has the molecular formula C11H11N5OS and a molecular weight of 261.31 g/mol. Its IUPAC name is N-(2,4-diamino-3,5-dicyano-6-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-(2,4-diamino-3,5-dicyano-6-methylsulfanylphenyl)acetamide
PubChem CID13442617
Molecular FormulaC11H11N5OS
Molecular Weight261.31 g/mol
Exact Mass261.07
IUPAC NameN-(2,4-diamino-3,5-dicyano-6-methylsulfanylphenyl)acetamide
SMILESCSc1c(C#N)c(N)c(C#N)c(N)c1NC(C)=O
InChIInChI=1S/C11H11N5OS/c1-5(17)16-10-9(15)6(3-12)8(14)7(4-13)11(10)18-2/h14-15H2,1-2H3,(H,16,17)
InChIKeyLSBIPZSQQKKKNX-UHFFFAOYSA-N
XLogP1.27
TPSA128.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-diamino-3,5-dicyano-6-methylsulfanylphenyl)acetamide?
The IUPAC name of N-(2,4-diamino-3,5-dicyano-6-methylsulfanylphenyl)acetamide (CID 13442617) is N-(2,4-diamino-3,5-dicyano-6-methylsulfanylphenyl)acetamide.
What is the SMILES notation for N-(2,4-diamino-3,5-dicyano-6-methylsulfanylphenyl)acetamide?
The canonical SMILES for N-(2,4-diamino-3,5-dicyano-6-methylsulfanylphenyl)acetamide is CSc1c(C#N)c(N)c(C#N)c(N)c1NC(C)=O.
What is the InChIKey of N-(2,4-diamino-3,5-dicyano-6-methylsulfanylphenyl)acetamide?
The InChIKey is LSBIPZSQQKKKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5OS/c1-5(17)16-10-9(15)6(3-12)8(14)7(4-13)11(10)18-2/h14-15H2,1-2H3,(H,16,17).
What are the key properties of N-(2,4-diamino-3,5-dicyano-6-methylsulfanylphenyl)acetamide?
N-(2,4-diamino-3,5-dicyano-6-methylsulfanylphenyl)acetamide has a molecular weight of 261.31 g/mol, XLogP of 1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-diamino-3,5-dicyano-6-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 13442617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).