2-(4-fluorophenyl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide

C12H13FN2O2S — CID 2635100

IUPAC2-(4-fluorophenyl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C12H13FN2O2S/c1-2-7-14-12(17)15-11(16)8-18-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H2,14,15,16,17)
InChIKeyJSPSVBNJRINXCC-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.93
Rot. Bonds5

About 2-(4-fluorophenyl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide

2-(4-fluorophenyl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 2635100) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
PubChem CID2635100
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C12H13FN2O2S/c1-2-7-14-12(17)15-11(16)8-18-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H2,14,15,16,17)
InChIKeyJSPSVBNJRINXCC-UHFFFAOYSA-N
XLogP1.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-carbamoyl-2-phenylsulfanylacetamide
CID 2470668
N-(propylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2592012
2-(2-fluorophenyl)sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 2591492
N-(ethylcarbamoyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591666
N-(methylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591984
N-(ethylcarbamoyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 2591998
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 4794340
6-Amino-5-(4-fluorophenyl)sulfanyl-1,3-dimethylpyrimidine-2,4-dione
CID 2331013
5-phenylsulfanyl-1H-pyrimidine-2,4-dione
CID 308734
N-(cyclopentylcarbamoyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591620
1-[2-(4-Fluorophenyl)sulfanylethyl]-3-(2-hydroxyethyl)urea
CID 2826290
N-carbamoyl-2-(4-fluorophenyl)sulfanylpropanamide
CID 3623171

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide (CID 2635100) is 2-(4-fluorophenyl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CSc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide?
The InChIKey is JSPSVBNJRINXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c1-2-7-14-12(17)15-11(16)8-18-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H2,14,15,16,17).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide?
2-(4-fluorophenyl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 268.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 2635100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).