N-(4-bromophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide

C13H17BrN2OS — CID 114187612

IUPACN-(4-bromophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide
SMILESC=CCSCCNCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2OS/c1-2-8-18-9-7-15-10-13(17)16-12-5-3-11(14)4-6-12/h2-6,15H,1,7-10H2,(H,16,17)
InChIKeyDWXYTXZDRQDSHO-UHFFFAOYSA-N
MW329.26 g/mol
LogP2.90
Rot. Bonds8

About N-(4-bromophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide

N-(4-bromophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide (PubChem CID 114187612) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide
PubChem CID114187612
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-(4-bromophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide
SMILESC=CCSCCNCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2OS/c1-2-8-18-9-7-15-10-13(17)16-12-5-3-11(14)4-6-12/h2-6,15H,1,7-10H2,(H,16,17)
InChIKeyDWXYTXZDRQDSHO-UHFFFAOYSA-N
XLogP2.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-[(2-prop-2-enylsulfanylacetyl)amino]acetamide
CID 47309436
N-(3-fluorophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide
CID 114187533
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
2-(2-prop-2-enylsulfanylethylamino)-N-propylacetamide
CID 106427805
N-(4-bromophenyl)-2-(2-pyrrolidin-1-ylethylamino)acetamide
CID 60660272
N-(4-bromophenyl)-2-(2-butoxyethylamino)acetamide
CID 61171662
N-(4-bromophenyl)-2-[2-(cyclopenten-1-yl)ethylamino]acetamide
CID 106174200
N-(4-bromophenyl)-3-oxopropanamide
CID 175023149
N-(2-cyanoethyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide
CID 106427808
N-(4-bromophenyl)-3-methylbut-3-enamide
CID 68925920
2-[(4-bromophenyl)methylamino]-N-prop-2-enylacetamide
CID 115919828
4-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 106429317

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide (CID 114187612) is N-(4-bromophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide is C=CCSCCNCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide?
The InChIKey is DWXYTXZDRQDSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-2-8-18-9-7-15-10-13(17)16-12-5-3-11(14)4-6-12/h2-6,15H,1,7-10H2,(H,16,17).
What are the key properties of N-(4-bromophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide?
N-(4-bromophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide has a molecular weight of 329.26 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(2-prop-2-enylsulfanylethylamino)acetamide is sourced from PubChem (CID 114187612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).