3-(2-oxopyrrolidin-1-yl)propyl carbamimidothioate

C8H15N3OS — CID 3088185

IUPAC3-(2-oxopyrrolidin-1-yl)propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCN1CCCC1=O
InChIInChI=1S/C8H15N3OS/c9-8(10)13-6-2-5-11-4-1-3-7(11)12/h1-6H2,(H3,9,10)
InChIKeyMVJBCZLTCBJWSO-UHFFFAOYSA-N
MW201.29 g/mol
LogP0.63
Rot. Bonds4

About 3-(2-oxopyrrolidin-1-yl)propyl carbamimidothioate

3-(2-oxopyrrolidin-1-yl)propyl carbamimidothioate (PubChem CID 3088185) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-(2-oxopyrrolidin-1-yl)propyl carbamimidothioate.

Molecular Properties

Compound Name3-(2-oxopyrrolidin-1-yl)propyl carbamimidothioate
PubChem CID3088185
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name3-(2-oxopyrrolidin-1-yl)propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCN1CCCC1=O
InChIInChI=1S/C8H15N3OS/c9-8(10)13-6-2-5-11-4-1-3-7(11)12/h1-6H2,(H3,9,10)
InChIKeyMVJBCZLTCBJWSO-UHFFFAOYSA-N
XLogP0.63
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
2-(2-Oxopyrrolidin-1-yl)ethyl carbamimidothioate
CID 3088183
[2-Methyl-2-(2-oxopyrrolidin-1-yl)propyl] carbamimidothioate
CID 3088187
[1-(2-Oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate
CID 3088198
CID 137318713
CID 137318713
3-Butyl-2-imino-1,3-thiazolidin-4-one
CID 83617462
N-ethyl-2-(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide;methane
CID 174546042
[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

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopyrrolidin-1-yl)propyl carbamimidothioate?
The IUPAC name of 3-(2-oxopyrrolidin-1-yl)propyl carbamimidothioate (CID 3088185) is 3-(2-oxopyrrolidin-1-yl)propyl carbamimidothioate.
What is the SMILES notation for 3-(2-oxopyrrolidin-1-yl)propyl carbamimidothioate?
The canonical SMILES for 3-(2-oxopyrrolidin-1-yl)propyl carbamimidothioate is [H]/N=C(\N)SCCCN1CCCC1=O.
What is the InChIKey of 3-(2-oxopyrrolidin-1-yl)propyl carbamimidothioate?
The InChIKey is MVJBCZLTCBJWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c9-8(10)13-6-2-5-11-4-1-3-7(11)12/h1-6H2,(H3,9,10).
What are the key properties of 3-(2-oxopyrrolidin-1-yl)propyl carbamimidothioate?
3-(2-oxopyrrolidin-1-yl)propyl carbamimidothioate has a molecular weight of 201.29 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopyrrolidin-1-yl)propyl carbamimidothioate is sourced from PubChem (CID 3088185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).