(1-amino-1-oxobutan-2-yl) N'-propylcarbamimidothioate

C8H17N3OS — CID 87476922

IUPAC(1-amino-1-oxobutan-2-yl) N'-propylcarbamimidothioate
SMILESCCC/N=C(\N)SC(CC)C(N)=O
InChIInChI=1S/C8H17N3OS/c1-3-5-11-8(10)13-6(4-2)7(9)12/h6H,3-5H2,1-2H3,(H2,9,12)(H2,10,11)
InChIKeyZHVYMGVUPZNEQH-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.71
Rot. Bonds5

About (1-amino-1-oxobutan-2-yl) N'-propylcarbamimidothioate

(1-amino-1-oxobutan-2-yl) N'-propylcarbamimidothioate (PubChem CID 87476922) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is (1-amino-1-oxobutan-2-yl) N'-propylcarbamimidothioate.

Molecular Properties

Compound Name(1-amino-1-oxobutan-2-yl) N'-propylcarbamimidothioate
PubChem CID87476922
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name(1-amino-1-oxobutan-2-yl) N'-propylcarbamimidothioate
SMILESCCC/N=C(\N)SC(CC)C(N)=O
InChIInChI=1S/C8H17N3OS/c1-3-5-11-8(10)13-6(4-2)7(9)12/h6H,3-5H2,1-2H3,(H2,9,12)(H2,10,11)
InChIKeyZHVYMGVUPZNEQH-UHFFFAOYSA-N
XLogP0.71
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (1-amino-1-oxobutan-2-yl) N'-propylcarbamimidothioate?
The IUPAC name of (1-amino-1-oxobutan-2-yl) N'-propylcarbamimidothioate (CID 87476922) is (1-amino-1-oxobutan-2-yl) N'-propylcarbamimidothioate.
What is the SMILES notation for (1-amino-1-oxobutan-2-yl) N'-propylcarbamimidothioate?
The canonical SMILES for (1-amino-1-oxobutan-2-yl) N'-propylcarbamimidothioate is CCC/N=C(\N)SC(CC)C(N)=O.
What is the InChIKey of (1-amino-1-oxobutan-2-yl) N'-propylcarbamimidothioate?
The InChIKey is ZHVYMGVUPZNEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-3-5-11-8(10)13-6(4-2)7(9)12/h6H,3-5H2,1-2H3,(H2,9,12)(H2,10,11).
What are the key properties of (1-amino-1-oxobutan-2-yl) N'-propylcarbamimidothioate?
(1-amino-1-oxobutan-2-yl) N'-propylcarbamimidothioate has a molecular weight of 203.31 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxobutan-2-yl) N'-propylcarbamimidothioate is sourced from PubChem (CID 87476922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).