(4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate

C8H11N5O2S2 — CID 134094475

IUPAC(4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1=C(S/C(N)=N/[H])C(=O)N(CC)C1=O
InChIInChI=1S/C8H11N5O2S2/c1-2-13-5(14)3(16-7(9)10)4(6(13)15)17-8(11)12/h2H2,1H3,(H3,9,10)(H3,11,12)
InChIKeyVIFVJQNHLHYKLT-UHFFFAOYSA-N
MW273.34 g/mol
LogP-0.16
Rot. Bonds3

About (4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate

(4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate (PubChem CID 134094475) has the molecular formula C8H11N5O2S2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate.

Molecular Properties

Compound Name(4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate
PubChem CID134094475
Molecular FormulaC8H11N5O2S2
Molecular Weight273.34 g/mol
Exact Mass273.04
IUPAC Name(4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1=C(S/C(N)=N/[H])C(=O)N(CC)C1=O
InChIInChI=1S/C8H11N5O2S2/c1-2-13-5(14)3(16-7(9)10)4(6(13)15)17-8(11)12/h2H2,1H3,(H3,9,10)(H3,11,12)
InChIKeyVIFVJQNHLHYKLT-UHFFFAOYSA-N
XLogP-0.16
TPSA137.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aS)-5-ethyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboximidamide
CID 129495938
(4-carbamimidoyl-1-methyl-2,5-dioxopyrrol-3-yl)sulfanyl carbamimidothioate
CID 87399267
methanol;methyl carbamimidothioate
CID 174859349
6-(3-methyl-4,5-dioxo-2-sulfanylideneimidazolidin-1-yl)hexyl carbamimidothioate
CID 88782676
formic acid;methyl carbamimidothioate
CID 174666665
2-ethylsulfinylethyl carbamimidothioate
CID 2054872
methyl carbamimidothioate sulfate
CID 21115369
diethylamino carbamimidothioate
CID 150672917
(4-methylphenyl) carbamimidothioate;hydrochloride
CID 167442713
(1-amino-1-oxobutan-2-yl) carbamimidothioate
CID 65211982
(2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
CID 68874096
[amino-[4-[amino(azaniumylidene)methyl]sulfanyl-1-methyl-2,5-dioxopyrrol-3-yl]sulfanylmethylidene]azanium
CID 58456658

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate?
The IUPAC name of (4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate (CID 134094475) is (4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate.
What is the SMILES notation for (4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate?
The canonical SMILES for (4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate is [H]/N=C(\N)SC1=C(S/C(N)=N/[H])C(=O)N(CC)C1=O.
What is the InChIKey of (4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate?
The InChIKey is VIFVJQNHLHYKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2S2/c1-2-13-5(14)3(16-7(9)10)4(6(13)15)17-8(11)12/h2H2,1H3,(H3,9,10)(H3,11,12).
What are the key properties of (4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate?
(4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate has a molecular weight of 273.34 g/mol, XLogP of -0.16, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylsulfanyl-1-ethyl-2,5-dioxopyrrol-3-yl) carbamimidothioate is sourced from PubChem (CID 134094475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).