azane;diethylcarbamodithioic acid;hydrate

C5H19N3OS2 — CID 174606289

IUPACazane;diethylcarbamodithioic acid;hydrate
SMILESCCN(CC)C(=S)S.N.N.O
InChIInChI=1S/C5H11NS2.2H3N.H2O/c1-3-6(4-2)5(7)8;;;/h3-4H2,1-2H3,(H,7,8);2*1H3;1H2
InChIKeyJNROVYNGOLPBFL-UHFFFAOYSA-N
MW201.36 g/mol
LogP1.04
Rot. Bonds2

About azane;diethylcarbamodithioic acid;hydrate

azane;diethylcarbamodithioic acid;hydrate (PubChem CID 174606289) has the molecular formula C5H19N3OS2 and a molecular weight of 201.36 g/mol. Its IUPAC name is azane;diethylcarbamodithioic acid;hydrate.

Molecular Properties

Compound Nameazane;diethylcarbamodithioic acid;hydrate
PubChem CID174606289
Molecular FormulaC5H19N3OS2
Molecular Weight201.36 g/mol
Exact Mass201.10
IUPAC Nameazane;diethylcarbamodithioic acid;hydrate
SMILESCCN(CC)C(=S)S.N.N.O
InChIInChI=1S/C5H11NS2.2H3N.H2O/c1-3-6(4-2)5(7)8;;;/h3-4H2,1-2H3,(H,7,8);2*1H3;1H2
InChIKeyJNROVYNGOLPBFL-UHFFFAOYSA-N
XLogP1.04
TPSA104.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.36
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 87899973
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diethylcarbamodithioic acid;molybdenum
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CID 157101395
CID 157101395
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CID 173014233
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CID 15201
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CID 160652871
diethylcarbamodithioic acid;prop-2-en-1-amine
CID 173061027
dioctylcarbamodithioic acid;hydrate
CID 174703129
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Frequently Asked Questions

What is the IUPAC name of azane;diethylcarbamodithioic acid;hydrate?
The IUPAC name of azane;diethylcarbamodithioic acid;hydrate (CID 174606289) is azane;diethylcarbamodithioic acid;hydrate.
What is the SMILES notation for azane;diethylcarbamodithioic acid;hydrate?
The canonical SMILES for azane;diethylcarbamodithioic acid;hydrate is CCN(CC)C(=S)S.N.N.O.
What is the InChIKey of azane;diethylcarbamodithioic acid;hydrate?
The InChIKey is JNROVYNGOLPBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS2.2H3N.H2O/c1-3-6(4-2)5(7)8;;;/h3-4H2,1-2H3,(H,7,8);2*1H3;1H2.
What are the key properties of azane;diethylcarbamodithioic acid;hydrate?
azane;diethylcarbamodithioic acid;hydrate has a molecular weight of 201.36 g/mol, XLogP of 1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;diethylcarbamodithioic acid;hydrate is sourced from PubChem (CID 174606289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).