2-[carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid

C5H13N3O6S4 — CID 87238743

IUPAC2-[carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid
SMILES[H]/N=C(\N)N(SCCS(=O)(=O)O)SCCS(=O)(=O)O
InChIInChI=1S/C5H13N3O6S4/c6-5(7)8(15-1-3-17(9,10)11)16-2-4-18(12,13)14/h1-4H2,(H3,6,7)(H,9,10,11)(H,12,13,14)
InChIKeyOAYUFDXLSOYTDT-UHFFFAOYSA-N
MW339.44 g/mol
LogP-0.75
Rot. Bonds8

About 2-[carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid

2-[carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid (PubChem CID 87238743) has the molecular formula C5H13N3O6S4 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid.

Molecular Properties

Compound Name2-[carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid
PubChem CID87238743
Molecular FormulaC5H13N3O6S4
Molecular Weight339.44 g/mol
Exact Mass338.97
IUPAC Name2-[carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid
SMILES[H]/N=C(\N)N(SCCS(=O)(=O)O)SCCS(=O)(=O)O
InChIInChI=1S/C5H13N3O6S4/c6-5(7)8(15-1-3-17(9,10)11)16-2-4-18(12,13)14/h1-4H2,(H3,6,7)(H,9,10,11)(H,12,13,14)
InChIKeyOAYUFDXLSOYTDT-UHFFFAOYSA-N
XLogP-0.75
TPSA161.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[Diethyl(2-sulfoethylsulfanyl)stannyl]sulfanylethanesulfonic acid; guanidine
CID 9578791
Einecs 282-180-2
CID 44153603
Guanidine;3-sulfanylpropane-1-sulfonic acid
CID 13862882
3-(Diaminomethylideneamino)sulfonylpropane-1-sulfonic acid
CID 88862945
2-[[N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]sulfanylethanesulfonic acid
CID 90770517
Guanidine;3-sulfanylidenepropane-1-sulfonic acid
CID 160783192
1-[[Amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid
CID 173039590
Bis(guanidine);4-(4-sulfobutyldisulfanyl)butane-1-sulfonic acid
CID 173447425
3-Carbamimidoyloxysulfonylpropane-1-sulfonic acid
CID 174498925
Diethyltin(2+);guanidine;bis(2-sulfoethanethiolate)
CID 15978317

Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid?
The IUPAC name of 2-[carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid (CID 87238743) is 2-[carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid.
What is the SMILES notation for 2-[carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid?
The canonical SMILES for 2-[carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid is [H]/N=C(\N)N(SCCS(=O)(=O)O)SCCS(=O)(=O)O.
What is the InChIKey of 2-[carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid?
The InChIKey is OAYUFDXLSOYTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O6S4/c6-5(7)8(15-1-3-17(9,10)11)16-2-4-18(12,13)14/h1-4H2,(H3,6,7)(H,9,10,11)(H,12,13,14).
What are the key properties of 2-[carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid?
2-[carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid has a molecular weight of 339.44 g/mol, XLogP of -0.75, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid is sourced from PubChem (CID 87238743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).