2-(2-oxopyrrolidin-1-yl)ethyl carbamimidothioate

C7H13N3OS — CID 3088183

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCN1CCCC1=O
InChIInChI=1S/C7H13N3OS/c8-7(9)12-5-4-10-3-1-2-6(10)11/h1-5H2,(H3,8,9)
InChIKeyMNVRWLSSUTXHBX-UHFFFAOYSA-N
MW187.27 g/mol
LogP0.24
Rot. Bonds3

About 2-(2-oxopyrrolidin-1-yl)ethyl carbamimidothioate

2-(2-oxopyrrolidin-1-yl)ethyl carbamimidothioate (PubChem CID 3088183) has the molecular formula C7H13N3OS and a molecular weight of 187.27 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl carbamimidothioate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl carbamimidothioate
PubChem CID3088183
Molecular FormulaC7H13N3OS
Molecular Weight187.27 g/mol
Exact Mass187.08
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCN1CCCC1=O
InChIInChI=1S/C7H13N3OS/c8-7(9)12-5-4-10-3-1-2-6(10)11/h1-5H2,(H3,8,9)
InChIKeyMNVRWLSSUTXHBX-UHFFFAOYSA-N
XLogP0.24
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

Carbamimidothioic acid, 2-(2-oxo-1-pyrrolidinyl)ethyl ester, monohydrochloride
CID 3088182
3-(2-Oxopyrrolidin-1-yl)propyl carbamimidothioate--hydrogen chloride (1/1)
CID 3088184
Carbamimidothioic acid, 2-methyl-2-(2-oxo-1-pyrrolidinyl)propyl ester, monohydrochloride
CID 3088186
3-(2-Oxopyrrolidin-1-yl)propyl carbamimidothioate
CID 3088185
[2-Methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate
CID 3088187
3-Butyl-2-imino-1,3-thiazolidin-4-one
CID 83617462
[Amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium
CID 5163576
[Amino-[2-(2-oxopyrrolidin-1-yl)ethylsulfanyl]methylidene]azanium chloride
CID 44656420
(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl) carbamimidothioate
CID 60641916
(2-Oxo-2-pyrrolidin-1-ylethyl) carbamimidothioate
CID 60721985
(1-Ethyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211554
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] carbamimidothioate
CID 65211731

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl carbamimidothioate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl carbamimidothioate (CID 3088183) is 2-(2-oxopyrrolidin-1-yl)ethyl carbamimidothioate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl carbamimidothioate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl carbamimidothioate is [H]/N=C(\N)SCCN1CCCC1=O.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl carbamimidothioate?
The InChIKey is MNVRWLSSUTXHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3OS/c8-7(9)12-5-4-10-3-1-2-6(10)11/h1-5H2,(H3,8,9).
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl carbamimidothioate?
2-(2-oxopyrrolidin-1-yl)ethyl carbamimidothioate has a molecular weight of 187.27 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl carbamimidothioate is sourced from PubChem (CID 3088183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).