3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide

C6H9F3N2OS — CID 162552486

IUPAC3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide
SMILESCNC(=S)C=C(N)OCC(F)(F)F
InChIInChI=1S/C6H9F3N2OS/c1-11-5(13)2-4(10)12-3-6(7,8)9/h2H,3,10H2,1H3,(H,11,13)
InChIKeyWUUBSUHXLUXTGT-UHFFFAOYSA-N
MW214.21 g/mol
LogP0.91
Rot. Bonds3

About 3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide

3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide (PubChem CID 162552486) has the molecular formula C6H9F3N2OS and a molecular weight of 214.21 g/mol. Its IUPAC name is 3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide.

Molecular Properties

Compound Name3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide
PubChem CID162552486
Molecular FormulaC6H9F3N2OS
Molecular Weight214.21 g/mol
Exact Mass214.04
IUPAC Name3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide
SMILESCNC(=S)C=C(N)OCC(F)(F)F
InChIInChI=1S/C6H9F3N2OS/c1-11-5(13)2-4(10)12-3-6(7,8)9/h2H,3,10H2,1H3,(H,11,13)
InChIKeyWUUBSUHXLUXTGT-UHFFFAOYSA-N
XLogP0.91
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl N,N'-dimethylcarbamimidate
CID 167095333
2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate
CID 19107499
2,2,2-trifluoroethyl (E,1E)-N-[(E)-1-(methylamino)prop-1-enyl]-3-(2,2,2-trifluoroethoxy)but-2-enimidate
CID 143789989
2,5-dimethyl-3-(2,2,2-trifluoroethoxy)hexa-2,4-diene
CID 88576082
1-methyl-3-(2,2,2-trifluoroethoxy)urea
CID 115704057
dimethyl (E)-2-(2,2,2-trifluoroethoxy)but-2-enedioate
CID 10944587
(1E)-2-methyl-1-(2,2,2-trifluoroethoxy)buta-1,3-dien-1-amine
CID 138703095
2,2,2-trifluoroethyl N-methoxycarbamate
CID 65168313
2,2,2-trifluoroethyl N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 60859368
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
2,2-dimethyl-4-(2,2,2-trifluoroethoxy)butanethioamide
CID 65249067
[4-(methylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]urea
CID 101142147

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide?
The IUPAC name of 3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide (CID 162552486) is 3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide.
What is the SMILES notation for 3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide?
The canonical SMILES for 3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide is CNC(=S)C=C(N)OCC(F)(F)F.
What is the InChIKey of 3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide?
The InChIKey is WUUBSUHXLUXTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2OS/c1-11-5(13)2-4(10)12-3-6(7,8)9/h2H,3,10H2,1H3,(H,11,13).
What are the key properties of 3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide?
3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide has a molecular weight of 214.21 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-3-(2,2,2-trifluoroethoxy)prop-2-enethioamide is sourced from PubChem (CID 162552486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).