N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide

C10H8F2N2OS — CID 79195397

IUPACN-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide
SMILESN#CNC(=O)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C10H8F2N2OS/c11-8-2-1-7(5-9(8)12)16-4-3-10(15)14-6-13/h1-2,5H,3-4H2,(H,14,15)
InChIKeyLOCUBXRKFKGUAI-UHFFFAOYSA-N
MW242.25 g/mol
LogP2.04
Rot. Bonds4

About N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide

N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide (PubChem CID 79195397) has the molecular formula C10H8F2N2OS and a molecular weight of 242.25 g/mol. Its IUPAC name is N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide
PubChem CID79195397
Molecular FormulaC10H8F2N2OS
Molecular Weight242.25 g/mol
Exact Mass242.03
IUPAC NameN-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide
SMILESN#CNC(=O)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C10H8F2N2OS/c11-8-2-1-7(5-9(8)12)16-4-3-10(15)14-6-13/h1-2,5H,3-4H2,(H,14,15)
InChIKeyLOCUBXRKFKGUAI-UHFFFAOYSA-N
XLogP2.04
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-cyano-3-(4-methylphenyl)sulfanylpropanamide
CID 79194035
N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 60666996
3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid
CID 66167075
3-(3,4-difluorophenyl)sulfanyl-N-(2,2,2-trifluoroethoxy)propanamide
CID 81343596
N'-[3-(3,4-difluorophenyl)sulfanylpropanoyl]-4-nitrobenzohydrazide
CID 9036506
2-(3,4-difluorophenyl)sulfanylethanol
CID 43392369
3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
CID 115627698
2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid
CID 61244211
3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
CID 79253214
(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
CID 107563664
3-(3,4-difluorophenyl)sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9045097
3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide
CID 103713015

Frequently Asked Questions

What is the IUPAC name of N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide?
The IUPAC name of N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide (CID 79195397) is N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide?
The canonical SMILES for N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide is N#CNC(=O)CCSc1ccc(F)c(F)c1.
What is the InChIKey of N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide?
The InChIKey is LOCUBXRKFKGUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2OS/c11-8-2-1-7(5-9(8)12)16-4-3-10(15)14-6-13/h1-2,5H,3-4H2,(H,14,15).
What are the key properties of N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide?
N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide has a molecular weight of 242.25 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide is sourced from PubChem (CID 79195397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).