N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide

C11H13F2NOS — CID 115168012

IUPACN-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide
SMILESO=C(CCS)NCCc1ccc(F)c(F)c1
InChIInChI=1S/C11H13F2NOS/c12-9-2-1-8(7-10(9)13)3-5-14-11(15)4-6-16/h1-2,7,16H,3-6H2,(H,14,15)
InChIKeyGUYAIXTVLVHAOC-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.94
Rot. Bonds5

About N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide

N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide (PubChem CID 115168012) has the molecular formula C11H13F2NOS and a molecular weight of 245.29 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide
PubChem CID115168012
Molecular FormulaC11H13F2NOS
Molecular Weight245.29 g/mol
Exact Mass245.07
IUPAC NameN-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide
SMILESO=C(CCS)NCCc1ccc(F)c(F)c1
InChIInChI=1S/C11H13F2NOS/c12-9-2-1-8(7-10(9)13)3-5-14-11(15)4-6-16/h1-2,7,16H,3-6H2,(H,14,15)
InChIKeyGUYAIXTVLVHAOC-UHFFFAOYSA-N
XLogP1.94
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylamino)-N-[2-(3,4-difluorophenyl)ethyl]acetamide
CID 115158528
N-[2-(3,4-difluorophenyl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 110788270
[2-(3,4-difluorophenyl)ethylamino]methanethiol
CID 115228233
N-[2-(3,4-difluorophenyl)ethyl]-2-(3-fluorophenoxy)acetamide
CID 110788271
N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide
CID 115168009
N-[2-(4-fluoro-3-methylphenyl)ethyl]-2-hydroxyacetamide
CID 115140036
N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide
CID 115167384
4-amino-N-[2-(4-fluoro-3-methylphenyl)ethyl]-4-methylpentanamide
CID 115157607
3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119318444
5-bromo-N-[2-(3,4-difluorophenyl)ethyl]furan-2-carboxamide
CID 110795401
oxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium
CID 101210939
[4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate
CID 101247885

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide (CID 115168012) is N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide is O=C(CCS)NCCc1ccc(F)c(F)c1.
What is the InChIKey of N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide?
The InChIKey is GUYAIXTVLVHAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NOS/c12-9-2-1-8(7-10(9)13)3-5-14-11(15)4-6-16/h1-2,7,16H,3-6H2,(H,14,15).
What are the key properties of N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide?
N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide has a molecular weight of 245.29 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide is sourced from PubChem (CID 115168012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).