propoxymethyl carbamimidothioate

C5H12N2OS — CID 55288894

IUPACpropoxymethyl carbamimidothioate
SMILES[H]/N=C(/N)SCOCCC
InChIInChI=1S/C5H12N2OS/c1-2-3-8-4-9-5(6)7/h2-4H2,1H3,(H3,6,7)
InChIKeyJJXOMVVJEKRNJK-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.00
Rot. Bonds4

About propoxymethyl carbamimidothioate

propoxymethyl carbamimidothioate (PubChem CID 55288894) has the molecular formula C5H12N2OS and a molecular weight of 148.23 g/mol. Its IUPAC name is propoxymethyl carbamimidothioate.

Molecular Properties

Compound Namepropoxymethyl carbamimidothioate
PubChem CID55288894
Molecular FormulaC5H12N2OS
Molecular Weight148.23 g/mol
Exact Mass148.07
IUPAC Namepropoxymethyl carbamimidothioate
SMILES[H]/N=C(/N)SCOCCC
InChIInChI=1S/C5H12N2OS/c1-2-3-8-4-9-5(6)7/h2-4H2,1H3,(H3,6,7)
InChIKeyJJXOMVVJEKRNJK-UHFFFAOYSA-N
XLogP1.00
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze propoxymethyl carbamimidothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propoxymethyl carbamimidothioate?
The IUPAC name of propoxymethyl carbamimidothioate (CID 55288894) is propoxymethyl carbamimidothioate.
What is the SMILES notation for propoxymethyl carbamimidothioate?
The canonical SMILES for propoxymethyl carbamimidothioate is [H]/N=C(/N)SCOCCC.
What is the InChIKey of propoxymethyl carbamimidothioate?
The InChIKey is JJXOMVVJEKRNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2OS/c1-2-3-8-4-9-5(6)7/h2-4H2,1H3,(H3,6,7).
What are the key properties of propoxymethyl carbamimidothioate?
propoxymethyl carbamimidothioate has a molecular weight of 148.23 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propoxymethyl carbamimidothioate is sourced from PubChem (CID 55288894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).