1-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide

C13H25N3O2S2 — CID 61123580

IUPAC1-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)N2CCCC2)CCCCCCC1
InChIInChI=1S/C13H25N3O2S2/c14-12(19)13(8-4-2-1-3-5-9-13)15-20(17,18)16-10-6-7-11-16/h15H,1-11H2,(H2,14,19)
InChIKeyCYROCGGJDMBWLC-UHFFFAOYSA-N
MW319.50 g/mol
LogP1.69
Rot. Bonds4

About 1-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide

1-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide (PubChem CID 61123580) has the molecular formula C13H25N3O2S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 1-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide
PubChem CID61123580
Molecular FormulaC13H25N3O2S2
Molecular Weight319.50 g/mol
Exact Mass319.14
IUPAC Name1-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)N2CCCC2)CCCCCCC1
InChIInChI=1S/C13H25N3O2S2/c14-12(19)13(8-4-2-1-3-5-9-13)15-20(17,18)16-10-6-7-11-16/h15H,1-11H2,(H2,14,19)
InChIKeyCYROCGGJDMBWLC-UHFFFAOYSA-N
XLogP1.69
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-(aminomethyl)cyclooctyl]pyrrolidine-1-sulfonamide
CID 28940606
1-(Pyrrolidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide
CID 61122283
1-(Pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122468
4-Ethyl-1-(pyrrolidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122475
1-(Dimethylsulfamoylamino)cyclooctane-1-carbothioamide
CID 61123581
1-(Diethylsulfamoylamino)cyclooctane-1-carbothioamide
CID 61123759
1-(Piperidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123760
1-(1,1-Dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide
CID 61123775
1-(Pyrrolidin-1-ylsulfonylamino)cyclopentane-1-carbothioamide
CID 61125054
1-[[Methyl(propan-2-yl)sulfamoyl]amino]cyclooctane-1-carbothioamide
CID 61453591
1-(4-Methyl-1,1-dioxo-1,2-thiazolidin-2-yl)cyclooctane-1-carbothioamide
CID 79580019

Frequently Asked Questions

What is the IUPAC name of 1-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide (CID 61123580) is 1-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)N2CCCC2)CCCCCCC1.
What is the InChIKey of 1-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide?
The InChIKey is CYROCGGJDMBWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S2/c14-12(19)13(8-4-2-1-3-5-9-13)15-20(17,18)16-10-6-7-11-16/h15H,1-11H2,(H2,14,19).
What are the key properties of 1-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide?
1-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide has a molecular weight of 319.50 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide is sourced from PubChem (CID 61123580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).