ethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate

C6H8F3N3O3S — CID 117062162

IUPACethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NNC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3N3O3S/c1-2-15-5(14)10-4(16)12-11-3(13)6(7,8)9/h2H2,1H3,(H,11,13)(H2,10,12,14,16)
InChIKeyKCJXQOKSEBSRMK-UHFFFAOYSA-N
MW259.21 g/mol
LogP0.20
Rot. Bonds1

About ethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate

ethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate (PubChem CID 117062162) has the molecular formula C6H8F3N3O3S and a molecular weight of 259.21 g/mol. Its IUPAC name is ethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate
PubChem CID117062162
Molecular FormulaC6H8F3N3O3S
Molecular Weight259.21 g/mol
Exact Mass259.02
IUPAC Nameethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NNC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3N3O3S/c1-2-15-5(14)10-4(16)12-11-3(13)6(7,8)9/h2H2,1H3,(H,11,13)(H2,10,12,14,16)
InChIKeyKCJXQOKSEBSRMK-UHFFFAOYSA-N
XLogP0.20
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(methylcarbamothioyl)carbamate
CID 45032345
ethyl N-pentanethioylcarbamate
CID 12517286
ethyl N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 172727391
ethyl N-[(4-phenylanilino)carbamothioyl]carbamate
CID 102449319
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
ethyl N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]carbamothioyl]carbamate
CID 21464448
N-ethoxycarbonylcarbamothioate
CID 19787554
2-(ethoxycarbonylamino)prop-2-enoic acid;polane
CID 173396232
ethyl N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)carbamate
CID 3573557
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
ethyl N-(4,4,4-trifluorobutyl)carbamate
CID 79039127

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate (CID 117062162) is ethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate is CCOC(=O)NC(=S)NNC(=O)C(F)(F)F.
What is the InChIKey of ethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate?
The InChIKey is KCJXQOKSEBSRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3O3S/c1-2-15-5(14)10-4(16)12-11-3(13)6(7,8)9/h2H2,1H3,(H,11,13)(H2,10,12,14,16).
What are the key properties of ethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate?
ethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate has a molecular weight of 259.21 g/mol, XLogP of 0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(2,2,2-trifluoroacetyl)amino]carbamothioyl]carbamate is sourced from PubChem (CID 117062162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).