sodium 1-amino-3-(2-sulfinatoethyl)thiourea

C3H8N3NaO2S2 — CID 18341744

IUPACsodium 1-amino-3-(2-sulfinatoethyl)thiourea
SMILESNNC(=S)NCC[S-](=O)=O.[Na+]
InChIInChI=1S/C3H8N3O2S2.Na/c4-6-3(9)5-1-2-10(7)8;/h1-2,4H2,(H2,5,6,9);/q-1;+1
InChIKeyXUTOGHRIMYMFOD-UHFFFAOYSA-N
MW205.24 g/mol
LogP-4.36
Rot. Bonds3

About sodium 1-amino-3-(2-sulfinatoethyl)thiourea

sodium 1-amino-3-(2-sulfinatoethyl)thiourea (PubChem CID 18341744) has the molecular formula C3H8N3NaO2S2 and a molecular weight of 205.24 g/mol. Its IUPAC name is sodium 1-amino-3-(2-sulfinatoethyl)thiourea.

Molecular Properties

Compound Namesodium 1-amino-3-(2-sulfinatoethyl)thiourea
PubChem CID18341744
Molecular FormulaC3H8N3NaO2S2
Molecular Weight205.24 g/mol
Exact Mass205.00
IUPAC Namesodium 1-amino-3-(2-sulfinatoethyl)thiourea
SMILESNNC(=S)NCC[S-](=O)=O.[Na+]
InChIInChI=1S/C3H8N3O2S2.Na/c4-6-3(9)5-1-2-10(7)8;/h1-2,4H2,(H2,5,6,9);/q-1;+1
InChIKeyXUTOGHRIMYMFOD-UHFFFAOYSA-N
XLogP-4.36
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 5-4.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Sodium 2-(aminocarbamothioylamino)ethanesulfinate
CID 23394740
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 1-amino-3-(2-sulfinatoethyl)thiourea?
The IUPAC name of sodium 1-amino-3-(2-sulfinatoethyl)thiourea (CID 18341744) is sodium 1-amino-3-(2-sulfinatoethyl)thiourea.
What is the SMILES notation for sodium 1-amino-3-(2-sulfinatoethyl)thiourea?
The canonical SMILES for sodium 1-amino-3-(2-sulfinatoethyl)thiourea is NNC(=S)NCC[S-](=O)=O.[Na+].
What is the InChIKey of sodium 1-amino-3-(2-sulfinatoethyl)thiourea?
The InChIKey is XUTOGHRIMYMFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N3O2S2.Na/c4-6-3(9)5-1-2-10(7)8;/h1-2,4H2,(H2,5,6,9);/q-1;+1.
What are the key properties of sodium 1-amino-3-(2-sulfinatoethyl)thiourea?
sodium 1-amino-3-(2-sulfinatoethyl)thiourea has a molecular weight of 205.24 g/mol, XLogP of -4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-amino-3-(2-sulfinatoethyl)thiourea is sourced from PubChem (CID 18341744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).