[2-oxo-2-(pentan-3-ylamino)ethyl] carbamimidothioate

C8H17N3OS — CID 60642002

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NC(CC)CC
InChIInChI=1S/C8H17N3OS/c1-3-6(4-2)11-7(12)5-13-8(9)10/h6H,3-5H2,1-2H3,(H3,9,10)(H,11,12)
InChIKeyZTEULRNFRQWRDG-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.92
Rot. Bonds5

About [2-oxo-2-(pentan-3-ylamino)ethyl] carbamimidothioate

[2-oxo-2-(pentan-3-ylamino)ethyl] carbamimidothioate (PubChem CID 60642002) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] carbamimidothioate
PubChem CID60642002
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NC(CC)CC
InChIInChI=1S/C8H17N3OS/c1-3-6(4-2)11-7(12)5-13-8(9)10/h6H,3-5H2,1-2H3,(H3,9,10)(H,11,12)
InChIKeyZTEULRNFRQWRDG-UHFFFAOYSA-N
XLogP0.92
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.92
H-Bond Donors ≤ 53
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 [2-oxo-2-(pentan-3-ylamino)ethyl] carbamimidothioate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] carbamimidothioate (CID 60642002) is [2-oxo-2-(pentan-3-ylamino)ethyl] carbamimidothioate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] carbamimidothioate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)NC(CC)CC.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] carbamimidothioate?
The InChIKey is ZTEULRNFRQWRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-3-6(4-2)11-7(12)5-13-8(9)10/h6H,3-5H2,1-2H3,(H3,9,10)(H,11,12).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] carbamimidothioate?
[2-oxo-2-(pentan-3-ylamino)ethyl] carbamimidothioate has a molecular weight of 203.31 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] carbamimidothioate is sourced from PubChem (CID 60642002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).