methyl N-hydroxypropanimidothioate

C4H9NOS — CID 154232802

IUPACmethyl N-hydroxypropanimidothioate
SMILESCCC(=NO)SC
InChIInChI=1S/C4H9NOS/c1-3-4(5-6)7-2/h6H,3H2,1-2H3
InChIKeyNAGCNEFFNQNZIO-UHFFFAOYSA-N
MW119.19 g/mol
LogP1.55
Rot. Bonds1

About methyl N-hydroxypropanimidothioate

methyl N-hydroxypropanimidothioate (PubChem CID 154232802) has the molecular formula C4H9NOS and a molecular weight of 119.19 g/mol. Its IUPAC name is methyl N-hydroxypropanimidothioate.

Molecular Properties

Compound Namemethyl N-hydroxypropanimidothioate
PubChem CID154232802
Molecular FormulaC4H9NOS
Molecular Weight119.19 g/mol
Exact Mass119.04
IUPAC Namemethyl N-hydroxypropanimidothioate
SMILESCCC(=NO)SC
InChIInChI=1S/C4H9NOS/c1-3-4(5-6)7-2/h6H,3H2,1-2H3
InChIKeyNAGCNEFFNQNZIO-UHFFFAOYSA-N
XLogP1.55
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.19
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N-hydroxypropanimidothioate 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 methyl N-hydroxypropanimidothioate?
The IUPAC name of methyl N-hydroxypropanimidothioate (CID 154232802) is methyl N-hydroxypropanimidothioate.
What is the SMILES notation for methyl N-hydroxypropanimidothioate?
The canonical SMILES for methyl N-hydroxypropanimidothioate is CCC(=NO)SC.
What is the InChIKey of methyl N-hydroxypropanimidothioate?
The InChIKey is NAGCNEFFNQNZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS/c1-3-4(5-6)7-2/h6H,3H2,1-2H3.
What are the key properties of methyl N-hydroxypropanimidothioate?
methyl N-hydroxypropanimidothioate has a molecular weight of 119.19 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-hydroxypropanimidothioate is sourced from PubChem (CID 154232802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).