sodium 2-(aminocarbamothioylamino)ethanesulfinate

C3H8N3NaO2S2 — CID 23394740

IUPACsodium 2-(aminocarbamothioylamino)ethanesulfinate
SMILESNNC(=S)NCCS(=O)[O-].[Na+]
InChIInChI=1S/C3H9N3O2S2.Na/c4-6-3(9)5-1-2-10(7)8;/h1-2,4H2,(H,7,8)(H2,5,6,9);/q;+1/p-1
InChIKeyPMABOALICMTGJU-UHFFFAOYSA-M
MW205.24 g/mol
LogP-4.79
Rot. Bonds3

About sodium 2-(aminocarbamothioylamino)ethanesulfinate

sodium 2-(aminocarbamothioylamino)ethanesulfinate (PubChem CID 23394740) has the molecular formula C3H8N3NaO2S2 and a molecular weight of 205.24 g/mol. Its IUPAC name is sodium 2-(aminocarbamothioylamino)ethanesulfinate.

Molecular Properties

Compound Namesodium 2-(aminocarbamothioylamino)ethanesulfinate
PubChem CID23394740
Molecular FormulaC3H8N3NaO2S2
Molecular Weight205.24 g/mol
Exact Mass205.00
IUPAC Namesodium 2-(aminocarbamothioylamino)ethanesulfinate
SMILESNNC(=S)NCCS(=O)[O-].[Na+]
InChIInChI=1S/C3H9N3O2S2.Na/c4-6-3(9)5-1-2-10(7)8;/h1-2,4H2,(H,7,8)(H2,5,6,9);/q;+1/p-1
InChIKeyPMABOALICMTGJU-UHFFFAOYSA-M
XLogP-4.79
TPSA90.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 5-4.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Sodium 1-amino-3-(2-sulfinatoethyl)thiourea
CID 18341744
Sodium (2-sulfoethylcarbamothioylamino)azanide
CID 139653020
Sodium 2-(aminocarbamothioylamino)ethanesulfonate
CID 158430165
2-(Aminocarbamothioylamino)ethanesulfinate
CID 18341745
2-(Aminocarbamothioylamino)ethanesulfinic acid
CID 23394741
1-Amino-3-(2-sulfamoylethyl)thiourea
CID 43552458
1-Amino-3-(2-methylsulfonylethyl)thiourea
CID 60919271
1-Amino-3-(3-sulfamoylpropyl)thiourea
CID 61883254
1-Amino-3-(2-ethylsulfonylethyl)thiourea
CID 105780839
1-Amino-3-[2-(methylsulfamoyl)ethyl]thiourea
CID 106339435
1-Amino-3-[2-(ethylsulfamoyl)ethyl]thiourea
CID 106339436
1-Amino-3-[2-(dimethylsulfamoyl)ethyl]thiourea
CID 106339437

Frequently Asked Questions

What is the IUPAC name of sodium 2-(aminocarbamothioylamino)ethanesulfinate?
The IUPAC name of sodium 2-(aminocarbamothioylamino)ethanesulfinate (CID 23394740) is sodium 2-(aminocarbamothioylamino)ethanesulfinate.
What is the SMILES notation for sodium 2-(aminocarbamothioylamino)ethanesulfinate?
The canonical SMILES for sodium 2-(aminocarbamothioylamino)ethanesulfinate is NNC(=S)NCCS(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(aminocarbamothioylamino)ethanesulfinate?
The InChIKey is PMABOALICMTGJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H9N3O2S2.Na/c4-6-3(9)5-1-2-10(7)8;/h1-2,4H2,(H,7,8)(H2,5,6,9);/q;+1/p-1.
What are the key properties of sodium 2-(aminocarbamothioylamino)ethanesulfinate?
sodium 2-(aminocarbamothioylamino)ethanesulfinate has a molecular weight of 205.24 g/mol, XLogP of -4.79, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(aminocarbamothioylamino)ethanesulfinate is sourced from PubChem (CID 23394740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).