2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide

C13H18FN3O2S — CID 47097093

IUPAC2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)Nc1cc(C)ccc1F
InChIInChI=1S/C13H18FN3O2S/c1-8-3-4-9(14)11(7-8)16-12(18)10(5-6-20-2)17-13(15)19/h3-4,7,10H,5-6H2,1-2H3,(H,16,18)(H3,15,17,19)
InChIKeyTZMYENNULXYZFU-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.86
Rot. Bonds6

About 2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide

2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide (PubChem CID 47097093) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide
PubChem CID47097093
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Name2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)Nc1cc(C)ccc1F
InChIInChI=1S/C13H18FN3O2S/c1-8-3-4-9(14)11(7-8)16-12(18)10(5-6-20-2)17-13(15)19/h3-4,7,10H,5-6H2,1-2H3,(H,16,18)(H3,15,17,19)
InChIKeyTZMYENNULXYZFU-UHFFFAOYSA-N
XLogP1.86
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 51072518
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 2078416
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
CID 9416153
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 61148606
N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
(2R)-N-(2-benzylphenyl)-2-(carbamoylamino)-4-methylsulfanylbutanamide
CID 40799363
(2R)-2-(carbamoylamino)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9213493
(2S)-2-amino-N-(2-fluoro-5-methylphenyl)butanamide
CID 79025128
(2R)-2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide
CID 8023758
2-(carbamoylamino)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-methylsulfanylbutanamide
CID 78594551
(2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 94820278

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of 2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide (CID 47097093) is 2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide is CSCCC(NC(N)=O)C(=O)Nc1cc(C)ccc1F.
What is the InChIKey of 2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide?
The InChIKey is TZMYENNULXYZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2S/c1-8-3-4-9(14)11(7-8)16-12(18)10(5-6-20-2)17-13(15)19/h3-4,7,10H,5-6H2,1-2H3,(H,16,18)(H3,15,17,19).
What are the key properties of 2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide?
2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide has a molecular weight of 299.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 47097093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).