2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide

C11H13N3OS — CID 79141432

IUPAC2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide
SMILESCc1ccc(N)cc1SCC(=O)NCC#N
InChIInChI=1S/C11H13N3OS/c1-8-2-3-9(13)6-10(8)16-7-11(15)14-5-4-12/h2-3,6H,5,7,13H2,1H3,(H,14,15)
InChIKeyZLNATXCONPFFBU-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.31
Rot. Bonds4

About 2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide

2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide (PubChem CID 79141432) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide
PubChem CID79141432
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide
SMILESCc1ccc(N)cc1SCC(=O)NCC#N
InChIInChI=1S/C11H13N3OS/c1-8-2-3-9(13)6-10(8)16-7-11(15)14-5-4-12/h2-3,6H,5,7,13H2,1H3,(H,14,15)
InChIKeyZLNATXCONPFFBU-UHFFFAOYSA-N
XLogP1.31
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide
CID 79146657
2-(5-amino-2-methylphenyl)sulfanyl-N-tert-butylacetamide
CID 79140774
2-(5-amino-2-methylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 79141243
2-(5-amino-2-methylphenyl)sulfanyl-N-(5-methylhexan-2-yl)acetamide
CID 79141614
2-(5-amino-2-methylphenoxy)-N-(cyanomethyl)acetamide
CID 43520211
2-(5-amino-2-methylphenyl)sulfanyl-N-cycloheptylacetamide
CID 79141959
3-(5-amino-2-methylphenyl)sulfanyl-N-methylpropanamide
CID 79140974
2-(5-amino-2-methylphenyl)sulfanyl-N-(2-chloro-4-fluorophenyl)acetamide
CID 79130440
2-(5-amino-2-methylphenyl)sulfanyl-N-(1-thiophen-2-ylethyl)acetamide
CID 79140976
2-(4-amino-2-methylphenyl)sulfonyl-N-(cyanomethyl)acetamide
CID 81193116
N-(5-amino-2-methylphenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 60891052
2-(4-amino-2-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 82840777

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide (CID 79141432) is 2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide is Cc1ccc(N)cc1SCC(=O)NCC#N.
What is the InChIKey of 2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide?
The InChIKey is ZLNATXCONPFFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-8-2-3-9(13)6-10(8)16-7-11(15)14-5-4-12/h2-3,6H,5,7,13H2,1H3,(H,14,15).
What are the key properties of 2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide?
2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide has a molecular weight of 235.31 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide is sourced from PubChem (CID 79141432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).