(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate

C11H17N3O2S — CID 65211841

IUPAC(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C11H17N3O2S/c12-11(13)17-8-6-9(15)14(10(8)16)7-4-2-1-3-5-7/h7-8H,1-6H2,(H3,12,13)
InChIKeyJHAWPQODGZUOKK-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.07
Rot. Bonds2

About (1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate

(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate (PubChem CID 65211841) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is (1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate.

Molecular Properties

Compound Name(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
PubChem CID65211841
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C11H17N3O2S/c12-11(13)17-8-6-9(15)14(10(8)16)7-4-2-1-3-5-7/h7-8H,1-6H2,(H3,12,13)
InChIKeyJHAWPQODGZUOKK-UHFFFAOYSA-N
XLogP1.07
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.07
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl(2-imino-4-oxo-1,3-thiazolidin-5-yl)acetamide
CID 156591567
3-(2-Aminoethylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione
CID 43638418
(1-Cyclopropyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211610
(1-Cycloheptyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211839
(1-Cyclopentyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211921
(2,5-Dioxo-1-pentan-3-ylpyrrolidin-3-yl) carbamimidothioate
CID 65212040
(1-Butan-2-yl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65212041
(2,5-Dioxo-1-propylpyrrolidin-3-yl) carbamimidothioate
CID 65212223
(2,5-Dioxo-1-propan-2-ylpyrrolidin-3-yl) carbamimidothioate
CID 65212278
3-(2-Aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione
CID 66218976
3-(3-Aminopropylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione
CID 66219543
3-(1-Aminopropan-2-ylsulfanyl)-1-cyclohexylpyrrolidine-2,5-dione
CID 66220363

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
The IUPAC name of (1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate (CID 65211841) is (1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate.
What is the SMILES notation for (1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
The canonical SMILES for (1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate is [H]/N=C(\N)SC1CC(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of (1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
The InChIKey is JHAWPQODGZUOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c12-11(13)17-8-6-9(15)14(10(8)16)7-4-2-1-3-5-7/h7-8H,1-6H2,(H3,12,13).
What are the key properties of (1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
(1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate has a molecular weight of 255.34 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate is sourced from PubChem (CID 65211841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).