2-(aminocarbamothioylamino)ethanesulfinic acid

C3H9N3O2S2 — CID 23394741

IUPAC2-(aminocarbamothioylamino)ethanesulfinic acid
SMILESNNC(=S)NCCS(=O)O
InChIInChI=1S/C3H9N3O2S2/c4-6-3(9)5-1-2-10(7)8/h1-2,4H2,(H,7,8)(H2,5,6,9)
InChIKeyYPKKKXCVIVGDDM-UHFFFAOYSA-N
MW183.26 g/mol
LogP-1.45
Rot. Bonds3

About 2-(aminocarbamothioylamino)ethanesulfinic acid

2-(aminocarbamothioylamino)ethanesulfinic acid (PubChem CID 23394741) has the molecular formula C3H9N3O2S2 and a molecular weight of 183.26 g/mol. Its IUPAC name is 2-(aminocarbamothioylamino)ethanesulfinic acid.

Molecular Properties

Compound Name2-(aminocarbamothioylamino)ethanesulfinic acid
PubChem CID23394741
Molecular FormulaC3H9N3O2S2
Molecular Weight183.26 g/mol
Exact Mass183.01
IUPAC Name2-(aminocarbamothioylamino)ethanesulfinic acid
SMILESNNC(=S)NCCS(=O)O
InChIInChI=1S/C3H9N3O2S2/c4-6-3(9)5-1-2-10(7)8/h1-2,4H2,(H,7,8)(H2,5,6,9)
InChIKeyYPKKKXCVIVGDDM-UHFFFAOYSA-N
XLogP-1.45
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.26
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(aminocarbamothioylamino)ethanesulfinate
CID 23394740
Sodium (2-sulfoethylcarbamothioylamino)azanide
CID 139653020
Sodium 2-(aminocarbamothioylamino)ethanesulfonate
CID 158430165
2-(Aminocarbamothioylamino)ethanesulfinate
CID 18341745
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 2-(aminocarbamothioylamino)ethanesulfinic acid?
The IUPAC name of 2-(aminocarbamothioylamino)ethanesulfinic acid (CID 23394741) is 2-(aminocarbamothioylamino)ethanesulfinic acid.
What is the SMILES notation for 2-(aminocarbamothioylamino)ethanesulfinic acid?
The canonical SMILES for 2-(aminocarbamothioylamino)ethanesulfinic acid is NNC(=S)NCCS(=O)O.
What is the InChIKey of 2-(aminocarbamothioylamino)ethanesulfinic acid?
The InChIKey is YPKKKXCVIVGDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N3O2S2/c4-6-3(9)5-1-2-10(7)8/h1-2,4H2,(H,7,8)(H2,5,6,9).
What are the key properties of 2-(aminocarbamothioylamino)ethanesulfinic acid?
2-(aminocarbamothioylamino)ethanesulfinic acid has a molecular weight of 183.26 g/mol, XLogP of -1.45, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminocarbamothioylamino)ethanesulfinic acid is sourced from PubChem (CID 23394741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).