2-propan-2-yloxyethyl N'-aminocarbamimidothioate

C6H15N3OS — CID 77060734

IUPAC2-propan-2-yloxyethyl N'-aminocarbamimidothioate
SMILESCC(C)OCCSC(N)=NN
InChIInChI=1S/C6H15N3OS/c1-5(2)10-3-4-11-6(7)9-8/h5H,3-4,8H2,1-2H3,(H2,7,9)
InChIKeyKZIRJITXJRZHJH-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.33
Rot. Bonds4

About 2-propan-2-yloxyethyl N'-aminocarbamimidothioate

2-propan-2-yloxyethyl N'-aminocarbamimidothioate (PubChem CID 77060734) has the molecular formula C6H15N3OS and a molecular weight of 177.27 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl N'-aminocarbamimidothioate
PubChem CID77060734
Molecular FormulaC6H15N3OS
Molecular Weight177.27 g/mol
Exact Mass177.09
IUPAC Name2-propan-2-yloxyethyl N'-aminocarbamimidothioate
SMILESCC(C)OCCSC(N)=NN
InChIInChI=1S/C6H15N3OS/c1-5(2)10-3-4-11-6(7)9-8/h5H,3-4,8H2,1-2H3,(H2,7,9)
InChIKeyKZIRJITXJRZHJH-UHFFFAOYSA-N
XLogP0.33
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl N'-aminocarbamimidothioate?
The IUPAC name of 2-propan-2-yloxyethyl N'-aminocarbamimidothioate (CID 77060734) is 2-propan-2-yloxyethyl N'-aminocarbamimidothioate.
What is the SMILES notation for 2-propan-2-yloxyethyl N'-aminocarbamimidothioate?
The canonical SMILES for 2-propan-2-yloxyethyl N'-aminocarbamimidothioate is CC(C)OCCSC(N)=NN.
What is the InChIKey of 2-propan-2-yloxyethyl N'-aminocarbamimidothioate?
The InChIKey is KZIRJITXJRZHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3OS/c1-5(2)10-3-4-11-6(7)9-8/h5H,3-4,8H2,1-2H3,(H2,7,9).
What are the key properties of 2-propan-2-yloxyethyl N'-aminocarbamimidothioate?
2-propan-2-yloxyethyl N'-aminocarbamimidothioate has a molecular weight of 177.27 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).