[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate

C5H8F3N3OS — CID 60641794

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NCC(F)(F)F
InChIInChI=1S/C5H8F3N3OS/c6-5(7,8)2-11-3(12)1-13-4(9)10/h1-2H2,(H3,9,10)(H,11,12)
InChIKeyJAWZWPWGOKXDHW-UHFFFAOYSA-N
MW215.20 g/mol
LogP0.29
Rot. Bonds3

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate (PubChem CID 60641794) has the molecular formula C5H8F3N3OS and a molecular weight of 215.20 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate
PubChem CID60641794
Molecular FormulaC5H8F3N3OS
Molecular Weight215.20 g/mol
Exact Mass215.03
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NCC(F)(F)F
InChIInChI=1S/C5H8F3N3OS/c6-5(7,8)2-11-3(12)1-13-4(9)10/h1-2H2,(H3,9,10)(H,11,12)
InChIKeyJAWZWPWGOKXDHW-UHFFFAOYSA-N
XLogP0.29
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(2,2,2-trifluoroethyl)propanediamide
CID 87594985
2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid
CID 54607664
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] carbamimidothioate
CID 65211793
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate
CID 60641947
[2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate
CID 60642033
4,4,4-trifluorobutyl carbamimidothioate
CID 87719509
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 17393461
2-benzylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78760684
2-(1-hydroxypropan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 115659689
2-butylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112781221
2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103706056
(2S)-2-amino-3-methyl-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfanylbutanoic acid
CID 114189264

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate (CID 60641794) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate?
The InChIKey is JAWZWPWGOKXDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3N3OS/c6-5(7,8)2-11-3(12)1-13-4(9)10/h1-2H2,(H3,9,10)(H,11,12).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate has a molecular weight of 215.20 g/mol, XLogP of 0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate is sourced from PubChem (CID 60641794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).