3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide

C12H14F3N3O2S — CID 43251125

IUPAC3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H14F3N3O2S/c1-17-11(20)18-10(19)4-5-21-9-3-2-7(6-8(9)16)12(13,14)15/h2-3,6H,4-5,16H2,1H3,(H2,17,18,19,20)
InChIKeyFNRJKFRCUNNMFK-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.23
Rot. Bonds4

About 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide

3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide (PubChem CID 43251125) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide
PubChem CID43251125
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC Name3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H14F3N3O2S/c1-17-11(20)18-10(19)4-5-21-9-3-2-7(6-8(9)16)12(13,14)15/h2-3,6H,4-5,16H2,1H3,(H2,17,18,19,20)
InChIKeyFNRJKFRCUNNMFK-UHFFFAOYSA-N
XLogP2.23
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-carbamoyl-2-(3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,4]thiazin-2-yl)acetamide
CID 2927591
3-[2-Amino-4-(trifluoromethyl)phenyl]sulfanylpiperidine-2,6-dione
CID 142623292
6-[[2-nitro-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 901034
N-methyl-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
CID 2918927
1-Tert-butyl-3-[2-prop-2-enylsulfanyl-5-(trifluoromethyl)phenyl]urea
CID 14650933
n-(2-Cyanomethylsulfanyl-5-trifluoromethylphenyl)acetamide
CID 21997631
n-(2-Cyanomethylsulfanyl-5-trifluoromethylphenyl)-butyramide
CID 21997649
S-[2-amino-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] N,N-dimethylcarbamothioate
CID 53648533
3-Methyl-7-(trifluoromethyl)pyrimido[4,5-b][1,4]benzothiazine-2,4-dione
CID 67780377
S-[2-amino-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl] N,N-dimethylcarbamothioate;hydrochloride
CID 88129684
N-[2-ethylsulfanyl-5-(trifluoromethyl)phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
CID 130412325
[2-Methylsulfanyl-5-(trifluoromethyl)phenyl]urea
CID 141484573

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide?
The IUPAC name of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide (CID 43251125) is 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)CCSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide?
The InChIKey is FNRJKFRCUNNMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c1-17-11(20)18-10(19)4-5-21-9-3-2-7(6-8(9)16)12(13,14)15/h2-3,6H,4-5,16H2,1H3,(H2,17,18,19,20).
What are the key properties of 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide?
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide has a molecular weight of 321.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 43251125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).