3-ethoxypropyl carbamimidothioate

C6H14N2OS — CID 65212394

IUPAC3-ethoxypropyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCOCC
InChIInChI=1S/C6H14N2OS/c1-2-9-4-3-5-10-6(7)8/h2-5H2,1H3,(H3,7,8)
InChIKeyAADCPSDRZBCBHG-UHFFFAOYSA-N
MW162.26 g/mol
LogP1.04
Rot. Bonds5

About 3-ethoxypropyl carbamimidothioate

3-ethoxypropyl carbamimidothioate (PubChem CID 65212394) has the molecular formula C6H14N2OS and a molecular weight of 162.26 g/mol. Its IUPAC name is 3-ethoxypropyl carbamimidothioate.

Molecular Properties

Compound Name3-ethoxypropyl carbamimidothioate
PubChem CID65212394
Molecular FormulaC6H14N2OS
Molecular Weight162.26 g/mol
Exact Mass162.08
IUPAC Name3-ethoxypropyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCOCC
InChIInChI=1S/C6H14N2OS/c1-2-9-4-3-5-10-6(7)8/h2-5H2,1H3,(H3,7,8)
InChIKeyAADCPSDRZBCBHG-UHFFFAOYSA-N
XLogP1.04
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyethoxy)propyl carbamimidothioate
CID 103415011
2-[2-(2-butoxyethoxy)ethoxy]ethyl carbamimidothioate
CID 104568452
3-carbamimidoylsulfanylpropyl sulfite
CID 174735683
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
6-hydroxyhexyl carbamimidothioate
CID 15370310
propoxymethyl carbamimidothioate
CID 55288894
2-(2-hydroxyethoxy)ethyl carbamimidothioate
CID 65212281
hexyl carbamimidothioate;thiourea;hydrobromide
CID 159769059
3,3-diethoxypropyl carbamimidothioate
CID 81090658
[(Z)-octadec-9-enyl] carbamimidothioate
CID 132599711
4-(dimethylamino)butyl carbamimidothioate;dihydrobromide
CID 24836319
4,4,4-trifluorobutyl carbamimidothioate
CID 87719509

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl carbamimidothioate?
The IUPAC name of 3-ethoxypropyl carbamimidothioate (CID 65212394) is 3-ethoxypropyl carbamimidothioate.
What is the SMILES notation for 3-ethoxypropyl carbamimidothioate?
The canonical SMILES for 3-ethoxypropyl carbamimidothioate is [H]/N=C(\N)SCCCOCC.
What is the InChIKey of 3-ethoxypropyl carbamimidothioate?
The InChIKey is AADCPSDRZBCBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2OS/c1-2-9-4-3-5-10-6(7)8/h2-5H2,1H3,(H3,7,8).
What are the key properties of 3-ethoxypropyl carbamimidothioate?
3-ethoxypropyl carbamimidothioate has a molecular weight of 162.26 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl carbamimidothioate is sourced from PubChem (CID 65212394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).