2-(2-amino-4-methylphenyl)sulfanyl-N-prop-2-enylacetamide

C12H16N2OS — CID 43302751

IUPAC2-(2-amino-4-methylphenyl)sulfanyl-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1ccc(C)cc1N
InChIInChI=1S/C12H16N2OS/c1-3-6-14-12(15)8-16-11-5-4-9(2)7-10(11)13/h3-5,7H,1,6,8,13H2,2H3,(H,14,15)
InChIKeyLLKSLGUYENPFKG-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.97
Rot. Bonds5

About 2-(2-amino-4-methylphenyl)sulfanyl-N-prop-2-enylacetamide

2-(2-amino-4-methylphenyl)sulfanyl-N-prop-2-enylacetamide (PubChem CID 43302751) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(2-amino-4-methylphenyl)sulfanyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(2-amino-4-methylphenyl)sulfanyl-N-prop-2-enylacetamide
PubChem CID43302751
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-(2-amino-4-methylphenyl)sulfanyl-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1ccc(C)cc1N
InChIInChI=1S/C12H16N2OS/c1-3-6-14-12(15)8-16-11-5-4-9(2)7-10(11)13/h3-5,7H,1,6,8,13H2,2H3,(H,14,15)
InChIKeyLLKSLGUYENPFKG-UHFFFAOYSA-N
XLogP1.97
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-methylphenyl)sulfanylacetohydrazide
CID 63582750
2-(2-amino-4-methylphenyl)sulfanyl-N-propan-2-ylacetamide
CID 43302733
2-(2-amino-4-methylphenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 43302612
2-(2-amino-4-methylphenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 43302465
2-(2-amino-4-methylphenyl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 43302578
2-(2-amino-4-methylphenyl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 43302482
5-methyl-2-prop-2-enylsulfanylaniline
CID 43302273
2-(2-amino-4-methylphenyl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 43302362
2-(2-amino-5-methylphenyl)sulfanyl-N-ethylacetamide
CID 79142549
2-(2-amino-4-methylphenyl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 43302530
2-(2-chloroprop-2-enylsulfanyl)-5-methylaniline
CID 43302796
2-(2-amino-4-methylphenyl)sulfanyl-N-(oxan-4-yl)acetamide
CID 55181885

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-methylphenyl)sulfanyl-N-prop-2-enylacetamide?
The IUPAC name of 2-(2-amino-4-methylphenyl)sulfanyl-N-prop-2-enylacetamide (CID 43302751) is 2-(2-amino-4-methylphenyl)sulfanyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(2-amino-4-methylphenyl)sulfanyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-(2-amino-4-methylphenyl)sulfanyl-N-prop-2-enylacetamide is C=CCNC(=O)CSc1ccc(C)cc1N.
What is the InChIKey of 2-(2-amino-4-methylphenyl)sulfanyl-N-prop-2-enylacetamide?
The InChIKey is LLKSLGUYENPFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-3-6-14-12(15)8-16-11-5-4-9(2)7-10(11)13/h3-5,7H,1,6,8,13H2,2H3,(H,14,15).
What are the key properties of 2-(2-amino-4-methylphenyl)sulfanyl-N-prop-2-enylacetamide?
2-(2-amino-4-methylphenyl)sulfanyl-N-prop-2-enylacetamide has a molecular weight of 236.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-methylphenyl)sulfanyl-N-prop-2-enylacetamide is sourced from PubChem (CID 43302751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).