N-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide

C12H15FN2O2S — CID 94193105

IUPACN-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide
SMILESC[C@H](SCCC(=O)NC(N)=O)c1cccc(F)c1
InChIInChI=1S/C12H15FN2O2S/c1-8(9-3-2-4-10(13)7-9)18-6-5-11(16)15-12(14)17/h2-4,7-8H,5-6H2,1H3,(H3,14,15,16,17)/t8-/m0/s1
InChIKeyKIRGGCRWRKYAGD-QMMMGPOBSA-N
MW270.33 g/mol
LogP2.20
Rot. Bonds5

About N-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide

N-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide (PubChem CID 94193105) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is N-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide
PubChem CID94193105
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC NameN-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide
SMILESC[C@H](SCCC(=O)NC(N)=O)c1cccc(F)c1
InChIInChI=1S/C12H15FN2O2S/c1-8(9-3-2-4-10(13)7-9)18-6-5-11(16)15-12(14)17/h2-4,7-8H,5-6H2,1H3,(H3,14,15,16,17)/t8-/m0/s1
InChIKeyKIRGGCRWRKYAGD-QMMMGPOBSA-N
XLogP2.20
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(3-fluorophenyl)ethyl]butanamide
CID 81366054
2-(butan-2-ylamino)-2-(3-fluorophenyl)acetamide
CID 61023640
1-(3-fluorophenyl)ethyl carbamate
CID 174605012
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
2-[1-(3-fluorophenyl)ethylamino]propanamide
CID 43400981
4-amino-N-[(1S)-1-(3-fluorophenyl)ethyl]-4-methylpentanamide
CID 81366180
4-(3-fluorophenyl)pentan-2-amine
CID 64719405
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8830016
methyl 2-aminooxy-2-(3-fluorophenyl)acetate
CID 105451939
N-(2-amino-2-ethylbutyl)-3-(3-fluorophenyl)butanamide;hydrochloride
CID 119641244
2-(ethylamino)-2-(3-fluorophenyl)acetamide
CID 60786563
2-bromo-N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81365784

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide?
The IUPAC name of N-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide (CID 94193105) is N-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide.
What is the SMILES notation for N-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide?
The canonical SMILES for N-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide is C[C@H](SCCC(=O)NC(N)=O)c1cccc(F)c1.
What is the InChIKey of N-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide?
The InChIKey is KIRGGCRWRKYAGD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-8(9-3-2-4-10(13)7-9)18-6-5-11(16)15-12(14)17/h2-4,7-8H,5-6H2,1H3,(H3,14,15,16,17)/t8-/m0/s1.
What are the key properties of N-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide?
N-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide has a molecular weight of 270.33 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-3-[(1S)-1-(3-fluorophenyl)ethyl]sulfanylpropanamide is sourced from PubChem (CID 94193105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).