3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

C12H13F3N2OS — CID 62880982

IUPAC3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1)C(N)=S
InChIInChI=1S/C12H13F3N2OS/c1-7(10(16)19)11(18)17-6-8-2-4-9(5-3-8)12(13,14)15/h2-5,7H,6H2,1H3,(H2,16,19)(H,17,18)
InChIKeyVUUBRIUGAYBXHY-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.24
Rot. Bonds4

About 3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide

3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 62880982) has the molecular formula C12H13F3N2OS and a molecular weight of 290.31 g/mol. Its IUPAC name is 3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID62880982
Molecular FormulaC12H13F3N2OS
Molecular Weight290.31 g/mol
Exact Mass290.07
IUPAC Name3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1)C(N)=S
InChIInChI=1S/C12H13F3N2OS/c1-7(10(16)19)11(18)17-6-8-2-4-9(5-3-8)12(13,14)15/h2-5,7H,6H2,1H3,(H2,16,19)(H,17,18)
InChIKeyVUUBRIUGAYBXHY-UHFFFAOYSA-N
XLogP2.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880466
(2R)-2-amino-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 103630266
2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 102432449
2,3-dihydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 143478506
1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575037
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
2-amino-3-(4-hydroxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 175450549
(2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid
CID 11394327
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
2-(carbamoylamino)-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 18164591
2-(2-cyanophenoxy)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55928847
2-amino-2-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 79814612

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide (CID 62880982) is 3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)cc1)C(N)=S.
What is the InChIKey of 3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is VUUBRIUGAYBXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2OS/c1-7(10(16)19)11(18)17-6-8-2-4-9(5-3-8)12(13,14)15/h2-5,7H,6H2,1H3,(H2,16,19)(H,17,18).
What are the key properties of 3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide?
3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 290.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 62880982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).