S-(2-amino-2-oxoethyl) carbamothioate

C3H6N2O2S — CID 55285865

IUPACS-(2-amino-2-oxoethyl) carbamothioate
SMILESNC(=O)CSC(N)=O
InChIInChI=1S/C3H6N2O2S/c4-2(6)1-8-3(5)7/h1H2,(H2,4,6)(H2,5,7)
InChIKeyUPHGNONKZWFJQM-UHFFFAOYSA-N
MW134.16 g/mol
LogP-0.72
Rot. Bonds2

About S-(2-amino-2-oxoethyl) carbamothioate

S-(2-amino-2-oxoethyl) carbamothioate (PubChem CID 55285865) has the molecular formula C3H6N2O2S and a molecular weight of 134.16 g/mol. Its IUPAC name is S-(2-amino-2-oxoethyl) carbamothioate.

Molecular Properties

Compound NameS-(2-amino-2-oxoethyl) carbamothioate
PubChem CID55285865
Molecular FormulaC3H6N2O2S
Molecular Weight134.16 g/mol
Exact Mass134.01
IUPAC NameS-(2-amino-2-oxoethyl) carbamothioate
SMILESNC(=O)CSC(N)=O
InChIInChI=1S/C3H6N2O2S/c4-2(6)1-8-3(5)7/h1H2,(H2,4,6)(H2,5,7)
InChIKeyUPHGNONKZWFJQM-UHFFFAOYSA-N
XLogP-0.72
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(2-amino-2-oxoethyl) carbamothioate?
The IUPAC name of S-(2-amino-2-oxoethyl) carbamothioate (CID 55285865) is S-(2-amino-2-oxoethyl) carbamothioate.
What is the SMILES notation for S-(2-amino-2-oxoethyl) carbamothioate?
The canonical SMILES for S-(2-amino-2-oxoethyl) carbamothioate is NC(=O)CSC(N)=O.
What is the InChIKey of S-(2-amino-2-oxoethyl) carbamothioate?
The InChIKey is UPHGNONKZWFJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O2S/c4-2(6)1-8-3(5)7/h1H2,(H2,4,6)(H2,5,7).
What are the key properties of S-(2-amino-2-oxoethyl) carbamothioate?
S-(2-amino-2-oxoethyl) carbamothioate has a molecular weight of 134.16 g/mol, XLogP of -0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-amino-2-oxoethyl) carbamothioate is sourced from PubChem (CID 55285865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).