2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid

C6H11F3N4O2S2 — CID 54607664

IUPAC2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)SCCS/C(N)=N/[H]
InChIInChI=1S/C4H10N4S2.C2HF3O2/c5-3(6)9-1-2-10-4(7)8;3-2(4,5)1(6)7/h1-2H2,(H3,5,6)(H3,7,8);(H,6,7)
InChIKeyUINXGVZOBLUSII-UHFFFAOYSA-N
MW292.31 g/mol
LogP0.87
Rot. Bonds3

About 2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid

2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid (PubChem CID 54607664) has the molecular formula C6H11F3N4O2S2 and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid
PubChem CID54607664
Molecular FormulaC6H11F3N4O2S2
Molecular Weight292.31 g/mol
Exact Mass292.03
IUPAC Name2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)SCCS/C(N)=N/[H]
InChIInChI=1S/C4H10N4S2.C2HF3O2/c5-3(6)9-1-2-10-4(7)8;3-2(4,5)1(6)7/h1-2H2,(H3,5,6)(H3,7,8);(H,6,7)
InChIKeyUINXGVZOBLUSII-UHFFFAOYSA-N
XLogP0.87
TPSA137.04 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 50.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
4,4,4-trifluorobutyl carbamimidothioate
CID 87719509
3-carbamimidoylsulfanylpropanoic acid;thiourea
CID 175930492
guanidine;2,2,2-trifluoroacetic acid;hydrochloride
CID 18698242
3,3,4,4,5,5,5-heptafluoropentyl carbamimidothioate
CID 87719259
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] carbamimidothioate
CID 60641794
butane;guanidine;2,2,2-trifluoroacetic acid
CID 173066595
3,4,4-trifluorobut-3-enyl carbamimidothioate;hydrobromide
CID 117062342
2-methylsulfonylethyl carbamimidothioate
CID 3799956
6-hydroxyhexyl carbamimidothioate
CID 15370310
2-carbamimidoylsulfanylethyl N-methylcarbamate
CID 39388413
diaminomethylideneazanium;2,2,2-trifluoroacetic acid
CID 159933368

Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid (CID 54607664) is 2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)SCCS/C(N)=N/[H].
What is the InChIKey of 2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid?
The InChIKey is UINXGVZOBLUSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N4S2.C2HF3O2/c5-3(6)9-1-2-10-4(7)8;3-2(4,5)1(6)7/h1-2H2,(H3,5,6)(H3,7,8);(H,6,7).
What are the key properties of 2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid?
2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid has a molecular weight of 292.31 g/mol, XLogP of 0.87, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54607664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).