sodium (2-sulfoethylcarbamothioylamino)azanide

C3H8N3NaO3S2 — CID 139653020

IUPACsodium (2-sulfoethylcarbamothioylamino)azanide
SMILES[NH-]NC(=S)NCCS(=O)(=O)O.[Na+]
InChIInChI=1S/C3H8N3O3S2.Na/c4-6-3(10)5-1-2-11(7,8)9;/h4H,1-2H2,(H2,5,6,10)(H,7,8,9);/q-1;+1
InChIKeyXQQVLVHYZLFJDD-UHFFFAOYSA-N
MW221.24 g/mol
LogP-3.69
Rot. Bonds3

About sodium (2-sulfoethylcarbamothioylamino)azanide

sodium (2-sulfoethylcarbamothioylamino)azanide (PubChem CID 139653020) has the molecular formula C3H8N3NaO3S2 and a molecular weight of 221.24 g/mol. Its IUPAC name is sodium (2-sulfoethylcarbamothioylamino)azanide.

Molecular Properties

Compound Namesodium (2-sulfoethylcarbamothioylamino)azanide
PubChem CID139653020
Molecular FormulaC3H8N3NaO3S2
Molecular Weight221.24 g/mol
Exact Mass220.99
IUPAC Namesodium (2-sulfoethylcarbamothioylamino)azanide
SMILES[NH-]NC(=S)NCCS(=O)(=O)O.[Na+]
InChIInChI=1S/C3H8N3O3S2.Na/c4-6-3(10)5-1-2-11(7,8)9;/h4H,1-2H2,(H2,5,6,10)(H,7,8,9);/q-1;+1
InChIKeyXQQVLVHYZLFJDD-UHFFFAOYSA-N
XLogP-3.69
TPSA102.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 5-3.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze sodium (2-sulfoethylcarbamothioylamino)azanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sodium 1-amino-3-(2-sulfinatoethyl)thiourea
CID 18341744
Sodium 2-(aminocarbamothioylamino)ethanesulfinate
CID 23394740
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-[2-(methylsulfamoyl)ethyl]thiourea
CID 106339435
1-Amino-3-[2-(ethylsulfamoyl)ethyl]thiourea
CID 106339436
1-Amino-3-[2-(dimethylsulfamoyl)ethyl]thiourea
CID 106339437
2-(Aminocarbamothioylamino)ethanesulfonic acid
CID 139653021

Frequently Asked Questions

What is the IUPAC name of sodium (2-sulfoethylcarbamothioylamino)azanide?
The IUPAC name of sodium (2-sulfoethylcarbamothioylamino)azanide (CID 139653020) is sodium (2-sulfoethylcarbamothioylamino)azanide.
What is the SMILES notation for sodium (2-sulfoethylcarbamothioylamino)azanide?
The canonical SMILES for sodium (2-sulfoethylcarbamothioylamino)azanide is [NH-]NC(=S)NCCS(=O)(=O)O.[Na+].
What is the InChIKey of sodium (2-sulfoethylcarbamothioylamino)azanide?
The InChIKey is XQQVLVHYZLFJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N3O3S2.Na/c4-6-3(10)5-1-2-11(7,8)9;/h4H,1-2H2,(H2,5,6,10)(H,7,8,9);/q-1;+1.
What are the key properties of sodium (2-sulfoethylcarbamothioylamino)azanide?
sodium (2-sulfoethylcarbamothioylamino)azanide has a molecular weight of 221.24 g/mol, XLogP of -3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-sulfoethylcarbamothioylamino)azanide is sourced from PubChem (CID 139653020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).