2-(aminocarbamothioylamino)ethanesulfinate

C3H8N3O2S2- — CID 18341745

IUPAC2-(aminocarbamothioylamino)ethanesulfinate
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)/p-1
InChIKeyYPKKKXCVIVGDDM-UHFFFAOYSA-M
MW182.25 g/mol
LogP-1.80
Rot. Bonds3

About 2-(aminocarbamothioylamino)ethanesulfinate

2-(aminocarbamothioylamino)ethanesulfinate (PubChem CID 18341745) has the molecular formula C3H8N3O2S2- and a molecular weight of 182.25 g/mol. Its IUPAC name is 2-(aminocarbamothioylamino)ethanesulfinate.

Molecular Properties

Compound Name2-(aminocarbamothioylamino)ethanesulfinate
PubChem CID18341745
Molecular FormulaC3H8N3O2S2-
Molecular Weight182.25 g/mol
Exact Mass182.01
IUPAC Name2-(aminocarbamothioylamino)ethanesulfinate
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)/p-1
InChIKeyYPKKKXCVIVGDDM-UHFFFAOYSA-M
XLogP-1.80
TPSA90.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 5-1.80
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-(aminocarbamothioylamino)ethanesulfinate
CID 23394740
Sodium (2-sulfoethylcarbamothioylamino)azanide
CID 139653020
Sodium 2-(aminocarbamothioylamino)ethanesulfonate
CID 158430165
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 2-(aminocarbamothioylamino)ethanesulfinate?
The IUPAC name of 2-(aminocarbamothioylamino)ethanesulfinate (CID 18341745) is 2-(aminocarbamothioylamino)ethanesulfinate.
What is the SMILES notation for 2-(aminocarbamothioylamino)ethanesulfinate?
The canonical SMILES for 2-(aminocarbamothioylamino)ethanesulfinate is NNC(=S)NCCS(=O)[O-].
What is the InChIKey of 2-(aminocarbamothioylamino)ethanesulfinate?
The InChIKey is YPKKKXCVIVGDDM-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-(aminocarbamothioylamino)ethanesulfinate?
2-(aminocarbamothioylamino)ethanesulfinate has a molecular weight of 182.25 g/mol, XLogP of -1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminocarbamothioylamino)ethanesulfinate is sourced from PubChem (CID 18341745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).