2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide

C12H14N2OS — CID 79147339

IUPAC2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1cccc(C)c1N
InChIInChI=1S/C12H14N2OS/c1-3-7-14-11(15)8-16-10-6-4-5-9(2)12(10)13/h1,4-6H,7-8,13H2,2H3,(H,14,15)
InChIKeySJQDXDKLNKIEAT-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.42
Rot. Bonds4

About 2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide

2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide (PubChem CID 79147339) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide
PubChem CID79147339
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSc1cccc(C)c1N
InChIInChI=1S/C12H14N2OS/c1-3-7-14-11(15)8-16-10-6-4-5-9(2)12(10)13/h1,4-6H,7-8,13H2,2H3,(H,14,15)
InChIKeySJQDXDKLNKIEAT-UHFFFAOYSA-N
XLogP1.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3-methylphenyl)sulfanyl-N-(cyanomethyl)acetamide
CID 79146657
2-(2-amino-3-methylphenyl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 79129764
2-(2-amino-3-methylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 79147488
2-(2-amino-3-methylphenyl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 79147255
2-(2-amino-3-methylphenyl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 79131216
2-(2-amino-6-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 43304981
2-(2-amino-3-methylphenyl)sulfanyl-N-(tert-butylcarbamoyl)acetamide
CID 79146926
2-(2-amino-3-methylphenyl)sulfanyl-N-(2-iodophenyl)acetamide
CID 79147398
tert-butyl 2-(2-amino-3-methylphenyl)sulfanylacetate
CID 79147155
2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428
2-(2-amino-5-chlorophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 79527889
2-(4-amino-2-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 82840777

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide?
The IUPAC name of 2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide (CID 79147339) is 2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide is C#CCNC(=O)CSc1cccc(C)c1N.
What is the InChIKey of 2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide?
The InChIKey is SJQDXDKLNKIEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-3-7-14-11(15)8-16-10-6-4-5-9(2)12(10)13/h1,4-6H,7-8,13H2,2H3,(H,14,15).
What are the key properties of 2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide?
2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide has a molecular weight of 234.32 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methylphenyl)sulfanyl-N-prop-2-ynylacetamide is sourced from PubChem (CID 79147339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).