ethylcarbamodithioic acid;hydrate

C3H9NOS2 — CID 88596590

IUPACethylcarbamodithioic acid;hydrate
SMILESCCNC(=S)S.O
InChIInChI=1S/C3H7NS2.H2O/c1-2-4-3(5)6;/h2H2,1H3,(H2,4,5,6);1H2
InChIKeyFNSMZBFHMBYFKU-UHFFFAOYSA-N
MW139.25 g/mol
LogP-0.01
Rot. Bonds1

About ethylcarbamodithioic acid;hydrate

ethylcarbamodithioic acid;hydrate (PubChem CID 88596590) has the molecular formula C3H9NOS2 and a molecular weight of 139.25 g/mol. Its IUPAC name is ethylcarbamodithioic acid;hydrate.

Molecular Properties

Compound Nameethylcarbamodithioic acid;hydrate
PubChem CID88596590
Molecular FormulaC3H9NOS2
Molecular Weight139.25 g/mol
Exact Mass139.01
IUPAC Nameethylcarbamodithioic acid;hydrate
SMILESCCNC(=S)S.O
InChIInChI=1S/C3H7NS2.H2O/c1-2-4-3(5)6;/h2H2,1H3,(H2,4,5,6);1H2
InChIKeyFNSMZBFHMBYFKU-UHFFFAOYSA-N
XLogP-0.01
TPSA43.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethylcarbamodithioic acid;hydrate 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 ethylcarbamodithioic acid;hydrate?
The IUPAC name of ethylcarbamodithioic acid;hydrate (CID 88596590) is ethylcarbamodithioic acid;hydrate.
What is the SMILES notation for ethylcarbamodithioic acid;hydrate?
The canonical SMILES for ethylcarbamodithioic acid;hydrate is CCNC(=S)S.O.
What is the InChIKey of ethylcarbamodithioic acid;hydrate?
The InChIKey is FNSMZBFHMBYFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NS2.H2O/c1-2-4-3(5)6;/h2H2,1H3,(H2,4,5,6);1H2.
What are the key properties of ethylcarbamodithioic acid;hydrate?
ethylcarbamodithioic acid;hydrate has a molecular weight of 139.25 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethylcarbamodithioic acid;hydrate is sourced from PubChem (CID 88596590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).