(2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide

C13H16F2N2O2S — CID 94200044

IUPAC(2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)S[C@@H](C)c1c(F)cccc1F
InChIInChI=1S/C13H16F2N2O2S/c1-7(11-9(14)5-4-6-10(11)15)20-8(2)12(18)17-13(19)16-3/h4-8H,1-3H3,(H2,16,17,18,19)/t7-,8+/m0/s1
InChIKeyFVIHNQKTFCVRLJ-JGVFFNPUSA-N
MW302.35 g/mol
LogP2.60
Rot. Bonds4

About (2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide

(2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide (PubChem CID 94200044) has the molecular formula C13H16F2N2O2S and a molecular weight of 302.35 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide
PubChem CID94200044
Molecular FormulaC13H16F2N2O2S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name(2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)S[C@@H](C)c1c(F)cccc1F
InChIInChI=1S/C13H16F2N2O2S/c1-7(11-9(14)5-4-6-10(11)15)20-8(2)12(18)17-13(19)16-3/h4-8H,1-3H3,(H2,16,17,18,19)/t7-,8+/m0/s1
InChIKeyFVIHNQKTFCVRLJ-JGVFFNPUSA-N
XLogP2.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluoroanilino)-N-(methylcarbamoyl)propanamide
CID 43083891
2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylpropanoic acid
CID 43082893
2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 55915151
2-(4-amino-2-fluorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 43303759
N-(methylcarbamoyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 47449275
2-fluoro-6-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107013997
2-(2-amino-3-methylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 79147156
(2S)-2-(3-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 95318510
2-benzylsulfanyl-N-(methylcarbamoyl)propanamide
CID 16527785
(2R)-N-carbamoyl-2-[(1R)-1-(4-fluorophenyl)ethyl]sulfanylpropanamide
CID 94217660
2-[2-(2-fluorophenyl)ethylamino]-N-(methylcarbamoyl)propanamide
CID 43084409
2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 45282097

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide (CID 94200044) is (2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@@H](C)S[C@@H](C)c1c(F)cccc1F.
What is the InChIKey of (2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide?
The InChIKey is FVIHNQKTFCVRLJ-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H16F2N2O2S/c1-7(11-9(14)5-4-6-10(11)15)20-8(2)12(18)17-13(19)16-3/h4-8H,1-3H3,(H2,16,17,18,19)/t7-,8+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide?
(2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide has a molecular weight of 302.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 94200044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).