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

C8H17N3OS — CID 60642003

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

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

[2-oxo-2-(pentan-2-ylamino)ethyl] carbamimidothioate (PubChem CID 60642003) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is [2-oxo-2-(pentan-2-ylamino)ethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-2-ylamino)ethyl] carbamimidothioate
PubChem CID60642003
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name[2-oxo-2-(pentan-2-ylamino)ethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NC(C)CCC
InChIInChI=1S/C8H17N3OS/c1-3-4-6(2)11-7(12)5-13-8(9)10/h6H,3-5H2,1-2H3,(H3,9,10)(H,11,12)
InChIKeyZGZXFZSXQJUQRI-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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Related Compounds

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate
CID 40712388
N'-pentan-2-ylpropanediamide
CID 88934201
2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylbutanoic acid
CID 105352825
[2-oxo-2-(prop-2-enylamino)ethyl] carbamimidothioate
CID 65212148
2-bromo-N-pentan-2-ylacetamide
CID 54179178
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 40629979
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 55204676
(4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate
CID 21130044
2-(4-methylphenyl)sulfanyl-N-pentan-2-ylacetamide
CID 2954459
[(2R)-2-methylbutyl] carbamimidothioate
CID 3084888
N-pentan-2-ylundecanamide
CID 173258559
2-[(2-amino-2-oxoethoxy)amino]-N-pentan-2-ylacetamide
CID 112673773

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] carbamimidothioate?
The IUPAC name of [2-oxo-2-(pentan-2-ylamino)ethyl] carbamimidothioate (CID 60642003) is [2-oxo-2-(pentan-2-ylamino)ethyl] carbamimidothioate.
What is the SMILES notation for [2-oxo-2-(pentan-2-ylamino)ethyl] carbamimidothioate?
The canonical SMILES for [2-oxo-2-(pentan-2-ylamino)ethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)NC(C)CCC.
What is the InChIKey of [2-oxo-2-(pentan-2-ylamino)ethyl] carbamimidothioate?
The InChIKey is ZGZXFZSXQJUQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c1-3-4-6(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-2-ylamino)ethyl] carbamimidothioate?
[2-oxo-2-(pentan-2-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-2-ylamino)ethyl] carbamimidothioate is sourced from PubChem (CID 60642003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).