4-morpholin-4-ylbutyl carbamimidothioate

C9H19N3OS — CID 24844025

IUPAC4-morpholin-4-ylbutyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCCN1CCOCC1
InChIInChI=1S/C9H19N3OS/c10-9(11)14-8-2-1-3-12-4-6-13-7-5-12/h1-8H2,(H3,10,11)
InChIKeyZANJLLHADXDXFF-UHFFFAOYSA-N
MW217.34 g/mol
LogP0.73
Rot. Bonds5

About 4-morpholin-4-ylbutyl carbamimidothioate

4-morpholin-4-ylbutyl carbamimidothioate (PubChem CID 24844025) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is 4-morpholin-4-ylbutyl carbamimidothioate.

Molecular Properties

Compound Name4-morpholin-4-ylbutyl carbamimidothioate
PubChem CID24844025
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC Name4-morpholin-4-ylbutyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCCN1CCOCC1
InChIInChI=1S/C9H19N3OS/c10-9(11)14-8-2-1-3-12-4-6-13-7-5-12/h1-8H2,(H3,10,11)
InChIKeyZANJLLHADXDXFF-UHFFFAOYSA-N
XLogP0.73
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylbutyl carbamimidothioate?
The IUPAC name of 4-morpholin-4-ylbutyl carbamimidothioate (CID 24844025) is 4-morpholin-4-ylbutyl carbamimidothioate.
What is the SMILES notation for 4-morpholin-4-ylbutyl carbamimidothioate?
The canonical SMILES for 4-morpholin-4-ylbutyl carbamimidothioate is [H]/N=C(\N)SCCCCN1CCOCC1.
What is the InChIKey of 4-morpholin-4-ylbutyl carbamimidothioate?
The InChIKey is ZANJLLHADXDXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c10-9(11)14-8-2-1-3-12-4-6-13-7-5-12/h1-8H2,(H3,10,11).
What are the key properties of 4-morpholin-4-ylbutyl carbamimidothioate?
4-morpholin-4-ylbutyl carbamimidothioate has a molecular weight of 217.34 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylbutyl carbamimidothioate is sourced from PubChem (CID 24844025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).