1-(butylsulfonylamino)cyclooctane-1-carbothioamide

C13H26N2O2S2 — CID 61123758

IUPAC1-(butylsulfonylamino)cyclooctane-1-carbothioamide
SMILESCCCCS(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C13H26N2O2S2/c1-2-3-11-19(16,17)15-13(12(14)18)9-7-5-4-6-8-10-13/h15H,2-11H2,1H3,(H2,14,18)
InChIKeyKUFDIGAZOHGYNA-UHFFFAOYSA-N
MW306.50 g/mol
LogP2.48
Rot. Bonds6

About 1-(butylsulfonylamino)cyclooctane-1-carbothioamide

1-(butylsulfonylamino)cyclooctane-1-carbothioamide (PubChem CID 61123758) has the molecular formula C13H26N2O2S2 and a molecular weight of 306.50 g/mol. Its IUPAC name is 1-(butylsulfonylamino)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(butylsulfonylamino)cyclooctane-1-carbothioamide
PubChem CID61123758
Molecular FormulaC13H26N2O2S2
Molecular Weight306.50 g/mol
Exact Mass306.14
IUPAC Name1-(butylsulfonylamino)cyclooctane-1-carbothioamide
SMILESCCCCS(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C13H26N2O2S2/c1-2-3-11-19(16,17)15-13(12(14)18)9-7-5-4-6-8-10-13/h15H,2-11H2,1H3,(H2,14,18)
InChIKeyKUFDIGAZOHGYNA-UHFFFAOYSA-N
XLogP2.48
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 52.48
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

1-(Difluoromethylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123579
N-[1-(aminomethyl)cyclooctyl]ethanesulfonamide
CID 28940632
N-[1-(aminomethyl)cyclooctyl]butane-1-sulfonamide
CID 28940634
N-[1-(aminomethyl)cyclooctyl]propane-1-sulfonamide
CID 28940638
1-(2-Methoxyethylsulfonylamino)cyclooctane-1-carbothioamide
CID 55014118
1-(Tert-butylsulfonylamino)cycloheptane-1-carbothioamide
CID 55233816
1-(Tert-butylsulfonylamino)cyclooctane-1-carbothioamide
CID 55234016
N-[1-(aminomethyl)cyclooctyl]-3-methylbutane-1-sulfonamide
CID 55261101
N-[1-(aminomethyl)cyclooctyl]propane-2-sulfonamide
CID 60859583
1-(Propan-2-ylsulfonylamino)cyclopentane-1-carbothioamide
CID 61122658
N-(1-cyanocyclooctyl)propane-1-sulfonamide
CID 61122981
N-(1-cyanocyclooctyl)butane-1-sulfonamide
CID 61122985

Frequently Asked Questions

What is the IUPAC name of 1-(butylsulfonylamino)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(butylsulfonylamino)cyclooctane-1-carbothioamide (CID 61123758) is 1-(butylsulfonylamino)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(butylsulfonylamino)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(butylsulfonylamino)cyclooctane-1-carbothioamide is CCCCS(=O)(=O)NC1(C(N)=S)CCCCCCC1.
What is the InChIKey of 1-(butylsulfonylamino)cyclooctane-1-carbothioamide?
The InChIKey is KUFDIGAZOHGYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S2/c1-2-3-11-19(16,17)15-13(12(14)18)9-7-5-4-6-8-10-13/h15H,2-11H2,1H3,(H2,14,18).
What are the key properties of 1-(butylsulfonylamino)cyclooctane-1-carbothioamide?
1-(butylsulfonylamino)cyclooctane-1-carbothioamide has a molecular weight of 306.50 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylsulfonylamino)cyclooctane-1-carbothioamide is sourced from PubChem (CID 61123758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).