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

C5H13N3O6S4 — CID 90770517

IUPAC2-[[N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]sulfanylethanesulfonic acid
SMILESNC(=NSCCS(=O)(=O)O)NSCCS(=O)(=O)O
InChIInChI=1S/C5H13N3O6S4/c6-5(7-15-1-3-17(9,10)11)8-16-2-4-18(12,13)14/h1-4H2,(H3,6,7,8)(H,9,10,11)(H,12,13,14)
InChIKeyQVTKJVPUSWDOSG-UHFFFAOYSA-N
MW339.44 g/mol
LogP-1.04
Rot. Bonds8

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

2-[[N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]sulfanylethanesulfonic acid (PubChem CID 90770517) has the molecular formula C5H13N3O6S4 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[[N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]sulfanylethanesulfonic acid.

Molecular Properties

Compound Name2-[[N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]sulfanylethanesulfonic acid
PubChem CID90770517
Molecular FormulaC5H13N3O6S4
Molecular Weight339.44 g/mol
Exact Mass338.97
IUPAC Name2-[[N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]sulfanylethanesulfonic acid
SMILESNC(=NSCCS(=O)(=O)O)NSCCS(=O)(=O)O
InChIInChI=1S/C5H13N3O6S4/c6-5(7-15-1-3-17(9,10)11)8-16-2-4-18(12,13)14/h1-4H2,(H3,6,7,8)(H,9,10,11)(H,12,13,14)
InChIKeyQVTKJVPUSWDOSG-UHFFFAOYSA-N
XLogP-1.04
TPSA159.15 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 ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[Carbamimidoyl(2-sulfoethylsulfanyl)amino]sulfanylethanesulfonic acid
CID 87238743
3-(Diaminomethylideneamino)sulfonylpropane-1-sulfonic acid
CID 88862945
2-[3-(Diaminomethylideneamino)sulfonylpropylsulfonyl]guanidine
CID 88862947
1-[[Amino-(2-sulfoethylsulfanylamino)methylidene]amino]sulfanylethanesulfonic acid
CID 173039590

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]sulfanylethanesulfonic acid?
The IUPAC name of 2-[[N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]sulfanylethanesulfonic acid (CID 90770517) is 2-[[N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]sulfanylethanesulfonic acid.
What is the SMILES notation for 2-[[N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]sulfanylethanesulfonic acid?
The canonical SMILES for 2-[[N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]sulfanylethanesulfonic acid is NC(=NSCCS(=O)(=O)O)NSCCS(=O)(=O)O.
What is the InChIKey of 2-[[N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]sulfanylethanesulfonic acid?
The InChIKey is QVTKJVPUSWDOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O6S4/c6-5(7-15-1-3-17(9,10)11)8-16-2-4-18(12,13)14/h1-4H2,(H3,6,7,8)(H,9,10,11)(H,12,13,14).
What are the key properties of 2-[[N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]sulfanylethanesulfonic acid?
2-[[N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]sulfanylethanesulfonic acid has a molecular weight of 339.44 g/mol, XLogP of -1.04, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-(2-sulfoethylsulfanyl)carbamimidoyl]amino]sulfanylethanesulfonic acid is sourced from PubChem (CID 90770517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).