amino 2-(methylcarbamothioylamino)ethanesulfonate

C4H11N3O3S2 — CID 18341774

IUPACamino 2-(methylcarbamothioylamino)ethanesulfonate
SMILESCNC(=S)NCCS(=O)(=O)ON
InChIInChI=1S/C4H11N3O3S2/c1-6-4(11)7-2-3-12(8,9)10-5/h2-3,5H2,1H3,(H2,6,7,11)
InChIKeyYXXJDZMPBICJKE-UHFFFAOYSA-N
MW213.28 g/mol
LogP-1.70
Rot. Bonds4

About amino 2-(methylcarbamothioylamino)ethanesulfonate

amino 2-(methylcarbamothioylamino)ethanesulfonate (PubChem CID 18341774) has the molecular formula C4H11N3O3S2 and a molecular weight of 213.28 g/mol. Its IUPAC name is amino 2-(methylcarbamothioylamino)ethanesulfonate.

Molecular Properties

Compound Nameamino 2-(methylcarbamothioylamino)ethanesulfonate
PubChem CID18341774
Molecular FormulaC4H11N3O3S2
Molecular Weight213.28 g/mol
Exact Mass213.02
IUPAC Nameamino 2-(methylcarbamothioylamino)ethanesulfonate
SMILESCNC(=S)NCCS(=O)(=O)ON
InChIInChI=1S/C4H11N3O3S2/c1-6-4(11)7-2-3-12(8,9)10-5/h2-3,5H2,1H3,(H2,6,7,11)
InChIKeyYXXJDZMPBICJKE-UHFFFAOYSA-N
XLogP-1.70
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of amino 2-(methylcarbamothioylamino)ethanesulfonate?
The IUPAC name of amino 2-(methylcarbamothioylamino)ethanesulfonate (CID 18341774) is amino 2-(methylcarbamothioylamino)ethanesulfonate.
What is the SMILES notation for amino 2-(methylcarbamothioylamino)ethanesulfonate?
The canonical SMILES for amino 2-(methylcarbamothioylamino)ethanesulfonate is CNC(=S)NCCS(=O)(=O)ON.
What is the InChIKey of amino 2-(methylcarbamothioylamino)ethanesulfonate?
The InChIKey is YXXJDZMPBICJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N3O3S2/c1-6-4(11)7-2-3-12(8,9)10-5/h2-3,5H2,1H3,(H2,6,7,11).
What are the key properties of amino 2-(methylcarbamothioylamino)ethanesulfonate?
amino 2-(methylcarbamothioylamino)ethanesulfonate has a molecular weight of 213.28 g/mol, XLogP of -1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-(methylcarbamothioylamino)ethanesulfonate is sourced from PubChem (CID 18341774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).