N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide

C12H13ClN2OS — CID 81270273

IUPACN-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1cc(Cl)ccc1C#CCN
InChIInChI=1S/C12H13ClN2OS/c1-17-8-12(16)15-11-7-10(13)5-4-9(11)3-2-6-14/h4-5,7H,6,8,14H2,1H3,(H,15,16)
InChIKeyZTEKHLOGGLZIEV-UHFFFAOYSA-N
MW268.77 g/mol
LogP1.95
Rot. Bonds3

About N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide

N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide (PubChem CID 81270273) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide
PubChem CID81270273
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)Nc1cc(Cl)ccc1C#CCN
InChIInChI=1S/C12H13ClN2OS/c1-17-8-12(16)15-11-7-10(13)5-4-9(11)3-2-6-14/h4-5,7H,6,8,14H2,1H3,(H,15,16)
InChIKeyZTEKHLOGGLZIEV-UHFFFAOYSA-N
XLogP1.95
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dichlorophenyl)-2-methylsulfanylacetamide
CID 47097975
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-4-hydroxybenzamide
CID 81268855
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-(triazol-1-yl)propanamide
CID 81281009
2-tert-butylsulfanyl-N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 81267904
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-cyclopropylpropanamide
CID 83147833
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-5-chlorothiophene-2-carboxamide
CID 81279965
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103404208
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2,5-dimethylfuran-3-carboxamide
CID 81269162
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-3-methylthiophene-2-carboxamide
CID 81279963
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]propanamide
CID 81271553
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-methoxy-3-methylbutanamide
CID 103021993
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-ethoxypropanamide
CID 81263961

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide (CID 81270273) is N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide is CSCC(=O)Nc1cc(Cl)ccc1C#CCN.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide?
The InChIKey is ZTEKHLOGGLZIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-17-8-12(16)15-11-7-10(13)5-4-9(11)3-2-6-14/h4-5,7H,6,8,14H2,1H3,(H,15,16).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide?
N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide has a molecular weight of 268.77 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-5-chlorophenyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 81270273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).