(2-oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate

C7H13N3OS — CID 60721985

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N1CCCC1
InChIInChI=1S/C7H13N3OS/c8-7(9)12-5-6(11)10-3-1-2-4-10/h1-5H2,(H3,8,9)
InChIKeyPAMYZNNPUFRZRK-UHFFFAOYSA-N
MW187.27 g/mol
LogP0.24
Rot. Bonds2

About (2-oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate

(2-oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate (PubChem CID 60721985) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate
PubChem CID60721985
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N1CCCC1
InChIInChI=1S/C7H13N3OS/c8-7(9)12-5-6(11)10-3-1-2-4-10/h1-5H2,(H3,8,9)
InChIKeyPAMYZNNPUFRZRK-UHFFFAOYSA-N
XLogP0.24
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 50.24
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 (2-oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate (CID 60721985) is (2-oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate is [H]/N=C(\N)SCC(=O)N1CCCC1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate?
The InChIKey is PAMYZNNPUFRZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c8-7(9)12-5-6(11)10-3-1-2-4-10/h1-5H2,(H3,8,9).
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate?
(2-oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate has a molecular weight of 187.27 g/mol, XLogP of 0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate is sourced from PubChem (CID 60721985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).