(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide

C12H15ClFN3O2S — CID 2078416

IUPAC(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFN3O2S/c1-20-5-4-10(17-12(15)19)11(18)16-7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,16,18)(H3,15,17,19)/t10-/m0/s1
InChIKeyLACGSTSCHBQDGW-JTQLQIEISA-N
MW319.79 g/mol
LogP2.21
Rot. Bonds6

About (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide

(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide (PubChem CID 2078416) has the molecular formula C12H15ClFN3O2S and a molecular weight of 319.79 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
PubChem CID2078416
Molecular FormulaC12H15ClFN3O2S
Molecular Weight319.79 g/mol
Exact Mass319.06
IUPAC Name(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFN3O2S/c1-20-5-4-10(17-12(15)19)11(18)16-7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,16,18)(H3,15,17,19)/t10-/m0/s1
InChIKeyLACGSTSCHBQDGW-JTQLQIEISA-N
XLogP2.21
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2098066
N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24597987
(2S)-2-amino-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119263179
N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 131841855
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
CID 9416153
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2458173
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996
2-(carbamoylamino)-N-(2-fluoro-5-methylphenyl)-4-methylsulfanylbutanamide
CID 47097093
(2R)-2-(carbamoylamino)-N-(4-ethylphenyl)-4-methylsulfanylbutanamide
CID 9213493
(2S)-2-(carbamoylamino)-4-methylsulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 94820278
N-(3-chloro-4-fluorophenyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240381

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide (CID 2078416) is (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide is CSCC[C@H](NC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide?
The InChIKey is LACGSTSCHBQDGW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClFN3O2S/c1-20-5-4-10(17-12(15)19)11(18)16-7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,16,18)(H3,15,17,19)/t10-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide?
(2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide has a molecular weight of 319.79 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 2078416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).