(2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide

C13H12F3N3O2S — CID 95326613

IUPAC(2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESC[C@H](Sc1ccc(C#N)cc1)C(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C13H12F3N3O2S/c1-8(22-10-4-2-9(6-17)3-5-10)11(20)19-12(21)18-7-13(14,15)16/h2-5,8H,7H2,1H3,(H2,18,19,20,21)/t8-/m0/s1
InChIKeyYGNGZKYKPYGPAZ-QMMMGPOBSA-N
MW331.32 g/mol
LogP2.43
Rot. Bonds4

About (2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide

(2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (PubChem CID 95326613) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is (2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
PubChem CID95326613
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name(2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESC[C@H](Sc1ccc(C#N)cc1)C(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C13H12F3N3O2S/c1-8(22-10-4-2-9(6-17)3-5-10)11(20)19-12(21)18-7-13(14,15)16/h2-5,8H,7H2,1H3,(H2,18,19,20,21)/t8-/m0/s1
InChIKeyYGNGZKYKPYGPAZ-QMMMGPOBSA-N
XLogP2.43
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxyphenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 122141662
2-(4-methylphenyl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 78760732
2-(4-cyanophenyl)sulfanylpropanoic acid
CID 43188327
(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 32709495
(2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 33227309
(2R)-N-(benzylcarbamoyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 8740706
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 51468554
N-(ethylcarbamoyl)-2-(4-methylsulfonylphenyl)sulfanylpropanamide
CID 56822525
(2R)-2-[[(1S)-1-thiophen-2-ylethyl]amino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 124625732
N-[1-(4-cyanophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958173
4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile
CID 115659056
3-(4-cyanophenyl)sulfanyl-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid
CID 90694939

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (CID 95326613) is (2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is C[C@H](Sc1ccc(C#N)cc1)C(=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The InChIKey is YGNGZKYKPYGPAZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-8(22-10-4-2-9(6-17)3-5-10)11(20)19-12(21)18-7-13(14,15)16/h2-5,8H,7H2,1H3,(H2,18,19,20,21)/t8-/m0/s1.
What are the key properties of (2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
(2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide has a molecular weight of 331.32 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyanophenyl)sulfanyl-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is sourced from PubChem (CID 95326613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).