S-sulfanyl N-ethylcarbamothioate

C3H7NOS2 — CID 174320121

IUPACS-sulfanyl N-ethylcarbamothioate
SMILESCCNC(=O)SS
InChIInChI=1S/C3H7NOS2/c1-2-4-3(5)7-6/h6H,2H2,1H3,(H,4,5)
InChIKeyXYSXOBRTMVWKMV-UHFFFAOYSA-N
MW137.23 g/mol
LogP1.29
Rot. Bonds1

About S-sulfanyl N-ethylcarbamothioate

S-sulfanyl N-ethylcarbamothioate (PubChem CID 174320121) has the molecular formula C3H7NOS2 and a molecular weight of 137.23 g/mol. Its IUPAC name is S-sulfanyl N-ethylcarbamothioate.

Molecular Properties

Compound NameS-sulfanyl N-ethylcarbamothioate
PubChem CID174320121
Molecular FormulaC3H7NOS2
Molecular Weight137.23 g/mol
Exact Mass137.00
IUPAC NameS-sulfanyl N-ethylcarbamothioate
SMILESCCNC(=O)SS
InChIInChI=1S/C3H7NOS2/c1-2-4-3(5)7-6/h6H,2H2,1H3,(H,4,5)
InChIKeyXYSXOBRTMVWKMV-UHFFFAOYSA-N
XLogP1.29
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-sulfanyl N-ethylcarbamothioate?
The IUPAC name of S-sulfanyl N-ethylcarbamothioate (CID 174320121) is S-sulfanyl N-ethylcarbamothioate.
What is the SMILES notation for S-sulfanyl N-ethylcarbamothioate?
The canonical SMILES for S-sulfanyl N-ethylcarbamothioate is CCNC(=O)SS.
What is the InChIKey of S-sulfanyl N-ethylcarbamothioate?
The InChIKey is XYSXOBRTMVWKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NOS2/c1-2-4-3(5)7-6/h6H,2H2,1H3,(H,4,5).
What are the key properties of S-sulfanyl N-ethylcarbamothioate?
S-sulfanyl N-ethylcarbamothioate has a molecular weight of 137.23 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-sulfanyl N-ethylcarbamothioate is sourced from PubChem (CID 174320121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).