[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate

C12H12N4OS — CID 11368960

IUPAC[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate
SMILES[H]/N=C(\N)SC1CCN(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C12H12N4OS/c13-7-8-1-3-9(4-2-8)16-6-5-10(11(16)17)18-12(14)15/h1-4,10H,5-6H2,(H3,14,15)
InChIKeyMUUDMARKDGHCDJ-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.29
Rot. Bonds2

About [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate

[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate (PubChem CID 11368960) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate.

Molecular Properties

Compound Name[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate
PubChem CID11368960
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate
SMILES[H]/N=C(\N)SC1CCN(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C12H12N4OS/c13-7-8-1-3-9(4-2-8)16-6-5-10(11(16)17)18-12(14)15/h1-4,10H,5-6H2,(H3,14,15)
InChIKeyMUUDMARKDGHCDJ-UHFFFAOYSA-N
XLogP1.29
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-[(3S)-2-oxo-3-pyrimidin-2-ylsulfanylpyrrolidin-1-yl]benzonitrile
CID 124624544
2-[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 19697197
4-[(3S)-2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)pyrrolidin-1-yl]benzonitrile
CID 95932252
4-[3-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxopyrrolidin-1-yl]benzonitrile
CID 86914943
4-[(3R)-2-oxo-3-[(4R)-4-propylazepan-1-yl]pyrrolidin-1-yl]benzonitrile
CID 94870898
4-(3-amino-2-oxopyrrolidin-1-yl)benzonitrile;2-hydroxy-2-phenylacetic acid
CID 85050210
4-(3-methyl-2-oxopiperazin-1-yl)benzonitrile
CID 83534275
2-oxo-1-phenylpyrrolidine-3-carboximidamide
CID 140978108
4-[3-(2,6-dimethyl-1-oxo-1,4-thiazinan-4-yl)-2-oxopyrrolidin-1-yl]benzonitrile
CID 132971362
4-[(3S)-2-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]benzonitrile
CID 35870212
4-(2-methylazetidin-1-yl)benzonitrile
CID 78971394
N-[[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl]amino]-N-hydroxybenzamide
CID 123989700

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate?
The IUPAC name of [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate (CID 11368960) is [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate.
What is the SMILES notation for [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate?
The canonical SMILES for [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate is [H]/N=C(\N)SC1CCN(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate?
The InChIKey is MUUDMARKDGHCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c13-7-8-1-3-9(4-2-8)16-6-5-10(11(16)17)18-12(14)15/h1-4,10H,5-6H2,(H3,14,15).
What are the key properties of [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate?
[1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate has a molecular weight of 260.32 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanophenyl)-2-oxopyrrolidin-3-yl] carbamimidothioate is sourced from PubChem (CID 11368960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).