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

C12H19N3O2S — CID 65211839

IUPAC(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CC(=O)N(C2CCCCCC2)C1=O
InChIInChI=1S/C12H19N3O2S/c13-12(14)18-9-7-10(16)15(11(9)17)8-5-3-1-2-4-6-8/h8-9H,1-7H2,(H3,13,14)
InChIKeyGIZCFBZXBMIOMF-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.46
Rot. Bonds2

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

(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate (PubChem CID 65211839) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is (1-cycloheptyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate.

Molecular Properties

Compound Name(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
PubChem CID65211839
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
SMILES[H]/N=C(\N)SC1CC(=O)N(C2CCCCCC2)C1=O
InChIInChI=1S/C12H19N3O2S/c13-12(14)18-9-7-10(16)15(11(9)17)8-5-3-1-2-4-6-8/h8-9H,1-7H2,(H3,13,14)
InChIKeyGIZCFBZXBMIOMF-UHFFFAOYSA-N
XLogP1.46
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.46
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

3-(2-Aminoethylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione
CID 43638421
(1-Cyclopropyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211610
(1-Cyclohexyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate
CID 65211841
(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-propan-2-ylpyrrolidin-3-yl) carbamimidothioate
CID 65212278
3-(1-Aminopropan-2-ylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione
CID 66218102
3-(3-Aminopropylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione
CID 66218545
3-(2-Aminopropylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione
CID 66219945
3-(2-Aminobutylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione
CID 66230570
3-(4-Aminobutan-2-ylsulfanyl)-1-cycloheptylpyrrolidine-2,5-dione
CID 66231168

Frequently Asked Questions

What is the IUPAC name of (1-cycloheptyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
The IUPAC name of (1-cycloheptyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate (CID 65211839) is (1-cycloheptyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate.
What is the SMILES notation for (1-cycloheptyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
The canonical SMILES for (1-cycloheptyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate is [H]/N=C(\N)SC1CC(=O)N(C2CCCCCC2)C1=O.
What is the InChIKey of (1-cycloheptyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
The InChIKey is GIZCFBZXBMIOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c13-12(14)18-9-7-10(16)15(11(9)17)8-5-3-1-2-4-6-8/h8-9H,1-7H2,(H3,13,14).
What are the key properties of (1-cycloheptyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate?
(1-cycloheptyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate has a molecular weight of 269.37 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cycloheptyl-2,5-dioxopyrrolidin-3-yl) carbamimidothioate is sourced from PubChem (CID 65211839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).